HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10373",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10371",
"results": [
{
"id": "mp-758916",
"created_at": "2022-09-04T14:43:09.413904Z",
"structure_string": "Ga4 P6 H24 N6 O24\n1.0\n5.183901 6.715412 0.000000\n-5.183901 6.715412 0.000000\n0.000000 3.248610 8.581398\nGa P H N O\n4 6 24 6 24\ndirect\n0.743610 0.591232 0.421129 Ga\n0.591232 0.743610 0.921129 Ga\n0.408768 0.256390 0.078871 Ga\n0.256390 0.408768 0.578871 Ga\n0.669787 0.918818 0.160982 P\n0.918818 0.669787 0.660982 P\n0.503032 0.496968 0.250000 P\n0.496968 0.503032 0.750000 P\n0.081182 0.330213 0.339018 P\n0.330213 0.081182 0.839018 P\n0.714692 0.963589 0.478008 H\n0.963589 0.714692 0.978008 H\n0.398859 0.877544 0.435272 H\n0.852563 0.376846 0.126902 H\n0.877544 0.398859 0.935272 H\n0.070823 0.991867 0.313926 H\n0.218865 0.901367 0.178962 H\n0.792909 0.141787 0.435449 H\n0.858213 0.207091 0.064551 H\n0.098633 0.781135 0.321038 H\n0.376846 0.852563 0.626902 H\n0.008133 0.929177 0.186074 H\n0.991867 0.070823 0.813926 H\n0.623154 0.147437 0.373098 H\n0.901367 0.218865 0.678962 H\n0.141787 0.792909 0.935449 H\n0.207091 0.858213 0.564551 H\n0.781135 0.098633 0.821038 H\n0.929177 0.008133 0.686074 H\n0.122456 0.601141 0.064728 H\n0.147437 0.623154 0.873098 H\n0.601141 0.122456 0.564728 H\n0.036411 0.285308 0.021992 H\n0.285308 0.036411 0.521992 H\n0.907186 0.317385 0.035321 N\n0.102049 0.897951 0.250000 N\n0.682615 0.092814 0.464679 N\n0.317385 0.907186 0.535321 N\n0.897951 0.102049 0.750000 N\n0.092814 0.682615 0.964679 N\n0.966958 0.506215 0.339797 O\n0.633645 0.801756 0.327713 O\n0.722489 0.819127 0.031417 O\n0.506215 0.966958 0.839797 O\n0.987530 0.190991 0.358252 O\n0.801756 0.633645 0.827713 O\n0.819127 0.722489 0.531417 O\n0.675188 0.487078 0.282739 O\n0.460573 0.639971 0.108970 O\n0.190991 0.987530 0.858252 O\n0.360029 0.539427 0.391030 O\n0.487078 0.675188 0.782739 O\n0.512922 0.324812 0.217261 O\n0.639971 0.460573 0.608970 O\n0.809009 0.012470 0.141748 O\n0.539427 0.360029 0.891030 O\n0.324812 0.512922 0.717261 O\n0.180873 0.277511 0.468583 O\n0.198244 0.366355 0.172287 O\n0.012470 0.809009 0.641748 O\n0.493785 0.033042 0.160203 O\n0.277511 0.180873 0.968583 O\n0.366355 0.198244 0.672287 O\n0.033042 0.493785 0.660203 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P",
"density": 2.65963087193696,
"density_atomic": 0.10711802881684004,
"volume": 597.471786093384,
"volume_molar": 5.62196749372339,
"formula_full": "Ga4 P6 H24 N6 O24",
"formula_reduced": "Ga2P3H12(NO4)3",
"formula_anonymous": "A2B3C3D12E12",
"energy": -400.93057911,
"energy_per_atom": -6.26454029859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.27657911,
"band_gap": 4.130699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.18e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.130000Z",
"spacegroup": 15
},
{
"id": "mp-540258",
"created_at": "2022-09-04T14:39:36.026093Z",
"structure_string": "Ti2 P8 O24\n1.0\n4.109012 6.216155 0.000000\n-4.109012 6.216155 0.000000\n0.000000 4.334162 8.892103\nTi P O\n2 8 24\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.751688 0.258918 0.466529 P\n0.741082 0.248312 0.033471 P\n0.692460 0.658005 0.814316 P\n0.258918 0.751688 0.966529 P\n0.248312 0.741082 0.533471 P\n0.341995 0.307540 0.685684 P\n0.658005 0.692460 0.314316 P\n0.307540 0.341995 0.185684 P\n0.659237 0.467681 0.343928 O\n0.193019 0.355112 0.344808 O\n0.806981 0.644888 0.655192 O\n0.825485 0.334345 0.557072 O\n0.334345 0.825485 0.057072 O\n0.467681 0.659237 0.843928 O\n0.311026 0.161873 0.145618 O\n0.208359 0.543862 0.075336 O\n0.543862 0.208359 0.575336 O\n0.096251 0.880633 0.894777 O\n0.340763 0.532319 0.656072 O\n0.355112 0.193019 0.844808 O\n0.838127 0.688974 0.354382 O\n0.119367 0.903749 0.605223 O\n0.880633 0.096251 0.394777 O\n0.665655 0.174515 0.942928 O\n0.644888 0.806981 0.155192 O\n0.174515 0.665655 0.442928 O\n0.903749 0.119367 0.105223 O\n0.456138 0.791641 0.424664 O\n0.791641 0.456138 0.924664 O\n0.688974 0.838127 0.854382 O\n0.532319 0.340763 0.156072 O\n0.161873 0.311026 0.645618 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 2.6594642602805125,
"density_atomic": 0.07484886034048524,
"volume": 454.24873331851694,
"volume_molar": 8.045734741458267,
"formula_full": "Ti2 P8 O24",
"formula_reduced": "Ti(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -269.91042764,
"energy_per_atom": -7.938541989411766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.42242764,
"band_gap": 1.6936,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.120000Z",
"spacegroup": 15
},
{
"id": "mp-27208",
"created_at": "2022-09-04T14:40:25.796543Z",
"structure_string": "Rb4 Mg4 Cl12\n1.0\n3.603097 -6.240748 0.000000\n3.603097 6.240748 0.000000\n0.000000 0.000000 12.003196\nRb Mg Cl\n4 4 12\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.333333 0.666667 0.381888 Mg\n0.666667 0.333333 0.881888 Mg\n0.666667 0.333333 0.618112 Mg\n0.333333 0.666667 0.118112 Mg\n0.352045 0.176023 0.750000 Cl\n0.647955 0.823977 0.250000 Cl\n0.176023 0.823977 0.250000 Cl\n0.823977 0.647955 0.750000 Cl\n0.500000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.500000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.176023 0.352045 0.250000 Cl\n0.823977 0.176023 0.750000 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg-Rb",
"density": 2.6594281749054325,
"density_atomic": 0.03705019533434001,
"volume": 539.8082201597189,
"volume_molar": 16.254005426034485,
"formula_full": "Rb4 Mg4 Cl12",
"formula_reduced": "RbMgCl3",
"formula_anonymous": "ABC3",
"energy": -78.17017824,
"energy_per_atom": -3.908508912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.80217824,
"band_gap": 4.7503,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001811,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.750000Z",
"spacegroup": 194
},
{
"id": "mp-1219801",
"created_at": "2022-09-04T14:40:43.470030Z",
"structure_string": "Rb4 V4 Si16 O42\n1.0\n8.863375 0.000000 0.000000\n0.000000 10.437686 0.000000\n0.000000 0.000000 11.250943\nRb V Si O\n4 4 16 42\ndirect\n0.337923 0.394804 0.500000 Rb\n0.837923 0.605196 0.500000 Rb\n0.061652 0.889819 0.000000 Rb\n0.561652 0.110181 0.000000 Rb\n0.045944 0.540156 0.000000 V\n0.545944 0.459844 0.000000 V\n0.124490 0.241110 0.000000 V\n0.624490 0.758890 0.000000 V\n0.173637 0.638515 0.261058 Si\n0.173637 0.638515 0.738942 Si\n0.673637 0.361485 0.738942 Si\n0.673637 0.361485 0.261058 Si\n0.210168 0.133415 0.257887 Si\n0.210168 0.133415 0.742113 Si\n0.710168 0.866585 0.742113 Si\n0.710168 0.866585 0.257887 Si\n0.037703 0.898514 0.363323 Si\n0.037703 0.898514 0.636677 Si\n0.537703 0.101486 0.636677 Si\n0.537703 0.101486 0.363323 Si\n0.032066 0.379543 0.255830 Si\n0.032066 0.379543 0.744170 Si\n0.532066 0.620457 0.744170 Si\n0.532066 0.620457 0.255830 Si\n0.969800 0.154792 0.000000 O\n0.469800 0.845208 0.000000 O\n0.354255 0.627154 0.290084 O\n0.354255 0.627154 0.709916 O\n0.854255 0.372846 0.709916 O\n0.854255 0.372846 0.290084 O\n0.251956 0.157951 0.121364 O\n0.251956 0.157951 0.878636 O\n0.751956 0.842049 0.878636 O\n0.751956 0.842049 0.121364 O\n0.107234 0.002971 0.271860 O\n0.107234 0.002971 0.728140 O\n0.607234 0.997029 0.728140 O\n0.607234 0.997029 0.271860 O\n0.111336 0.757376 0.342566 O\n0.111336 0.757376 0.657434 O\n0.611336 0.242624 0.657434 O\n0.611336 0.242624 0.342566 O\n0.066556 0.387764 0.113994 O\n0.066556 0.387764 0.886006 O\n0.566556 0.612236 0.886006 O\n0.566556 0.612236 0.113994 O\n0.069603 0.942210 0.500000 O\n0.569603 0.057790 0.500000 O\n0.117385 0.256337 0.315778 O\n0.117385 0.256337 0.684222 O\n0.617385 0.743663 0.684222 O\n0.617385 0.743663 0.315778 O\n0.132110 0.651710 0.123662 O\n0.132110 0.651710 0.876338 O\n0.632110 0.348290 0.876338 O\n0.632110 0.348290 0.123662 O\n0.864346 0.574681 0.000000 O\n0.364346 0.425319 0.000000 O\n0.097465 0.508705 0.323514 O\n0.097465 0.508705 0.676486 O\n0.597465 0.491295 0.676486 O\n0.597465 0.491295 0.323514 O\n0.356776 0.114502 0.344775 O\n0.356776 0.114502 0.655225 O\n0.856776 0.885498 0.655225 O\n0.856776 0.885498 0.344775 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Rb",
"V",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-V",
"density": 2.6594217137633125,
"density_atomic": 0.06340911023510583,
"volume": 1040.859897817329,
"volume_molar": 9.497280024386624,
"formula_full": "Rb4 V4 Si16 O42",
"formula_reduced": "Rb2V2Si8O21",
"formula_anonymous": "A2B2C8D21",
"energy": -535.88455946,
"energy_per_atom": -8.119463022121211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.23055946,
"band_gap": 2.9133,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.928000Z",
"spacegroup": 26
},
{
"id": "mp-696878",
"created_at": "2022-09-04T14:39:06.105295Z",
"structure_string": "K3 Ca1 P2 H1 O8\n1.0\n2.906137 4.991273 0.000000\n-2.906137 4.991273 0.000000\n0.000000 0.607040 7.497016\nK Ca P H O\n3 1 2 1 8\ndirect\n0.000000 0.000000 0.500000 K\n0.330307 0.330307 0.190493 K\n0.669693 0.669693 0.809507 K\n0.000000 0.000000 0.000000 Ca\n0.340249 0.340249 0.748614 P\n0.659751 0.659751 0.251386 P\n0.500000 0.500000 0.500000 H\n0.185181 0.185181 0.780911 O\n0.814819 0.814819 0.219089 O\n0.379190 0.379190 0.540223 O\n0.620810 0.620810 0.459777 O\n0.182227 0.620442 0.828272 O\n0.620442 0.182227 0.828272 O\n0.817773 0.379558 0.171728 O\n0.379558 0.817773 0.171728 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"K",
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-K-O-P",
"density": 2.6594149829430225,
"density_atomic": 0.06896764830445316,
"volume": 217.49327936750117,
"volume_molar": 8.73183428470064,
"formula_full": "K3 Ca1 P2 H1 O8",
"formula_reduced": "K3CaP2HO8",
"formula_anonymous": "ABC2D3E8",
"energy": -100.00963389,
"energy_per_atom": -6.6673089260000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.51363389,
"band_gap": 4.9617,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001596,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.542000Z",
"spacegroup": 12
},
{
"id": "mp-1193616",
"created_at": "2022-09-04T14:42:45.373242Z",
"structure_string": "K4 Pt2 C8 N8 Cl4\n1.0\n9.341132 0.000000 0.000000\n0.000000 7.213000 0.000000\n0.000000 2.462054 8.308157\nK Pt C N Cl\n4 2 8 8 4\ndirect\n0.778699 0.488384 0.624065 K\n0.278699 0.511616 0.875935 K\n0.221301 0.511616 0.375935 K\n0.721301 0.488384 0.124065 K\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.960031 0.798559 0.884212 C\n0.460031 0.201441 0.615788 C\n0.039969 0.201441 0.115788 C\n0.539969 0.798559 0.384212 C\n0.950091 0.807054 0.211983 C\n0.450091 0.192946 0.288017 C\n0.049909 0.192946 0.788017 C\n0.549909 0.807054 0.711983 C\n0.938314 0.674391 0.825046 N\n0.438314 0.325609 0.674954 N\n0.061686 0.325609 0.174954 N\n0.561686 0.674391 0.325046 N\n0.923320 0.686071 0.330624 N\n0.423320 0.313929 0.169376 N\n0.076680 0.313929 0.669376 N\n0.576680 0.686071 0.830624 N\n0.240602 0.890928 0.035360 Cl\n0.740602 0.109072 0.464640 Cl\n0.759398 0.109072 0.964640 Cl\n0.259398 0.890928 0.535360 Cl\n",
"nsites": 26,
"nelements": 5,
"elements": [
"K",
"Pt",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-K-N-Pt",
"density": 2.659409783415598,
"density_atomic": 0.04644652338934682,
"volume": 559.7835554245912,
"volume_molar": 12.965751407308268,
"formula_full": "K4 Pt2 C8 N8 Cl4",
"formula_reduced": "K2PtC4(N2Cl)2",
"formula_anonymous": "AB2C2D4E4",
"energy": -175.87965426,
"energy_per_atom": -6.764602086923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.53565426,
"band_gap": 2.5585,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.953000Z",
"spacegroup": 14
},
{
"id": "mp-1080279",
"created_at": "2022-09-04T14:43:14.820239Z",
"structure_string": "Ce1 Se2\n1.0\n2.039594 -3.532681 0.000000\n2.039594 3.532681 0.000000\n0.000000 0.000000 12.914028\nCe Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.130168 Se\n0.333333 0.666667 0.869832 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.659365043877547,
"density_atomic": 0.016120606871641647,
"volume": 186.097212337422,
"volume_molar": 37.356786924652134,
"formula_full": "Ce1 Se2",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -17.88887775,
"energy_per_atom": -5.96295925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.94487775,
"band_gap": 0.4972000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.806000Z",
"spacegroup": 187
},
{
"id": "mp-25394",
"created_at": "2022-09-04T14:41:13.607099Z",
"structure_string": "Li8 Mn4 P4 C4 O28\n1.0\n0.000000 6.295715 0.000000\n0.204941 0.000000 8.578684\n10.353520 0.000000 0.161182\nLi Mn P C O\n8 4 4 4 28\ndirect\n0.020702 0.786634 0.390318 Li\n0.020700 0.786634 0.890318 Li\n0.979298 0.213366 0.109682 Li\n0.979299 0.213366 0.609682 Li\n0.520702 0.213366 0.109682 Li\n0.520700 0.213366 0.609682 Li\n0.479298 0.786634 0.390318 Li\n0.479299 0.786634 0.890318 Li\n0.749999 0.351768 0.886706 Mn\n0.250000 0.648233 0.613294 Mn\n0.750001 0.351780 0.386715 Mn\n0.250002 0.648223 0.113290 Mn\n0.250000 0.432036 0.353868 P\n0.250000 0.432030 0.853868 P\n0.750000 0.567964 0.146131 P\n0.750000 0.567969 0.646131 P\n0.750000 0.054899 0.359593 C\n0.750000 0.054899 0.859590 C\n0.250000 0.945101 0.140407 C\n0.250000 0.945101 0.640409 C\n0.750000 0.140729 0.253938 O\n0.750000 0.140735 0.753943 O\n0.250000 0.859271 0.246062 O\n0.250000 0.859265 0.746057 O\n0.750000 0.135254 0.467643 O\n0.750000 0.135254 0.967649 O\n0.250000 0.864745 0.032356 O\n0.250000 0.864746 0.532350 O\n0.750000 0.401521 0.094809 O\n0.750000 0.401519 0.594804 O\n0.250000 0.598479 0.405191 O\n0.250000 0.598481 0.905195 O\n0.250000 0.444969 0.202122 O\n0.250000 0.444972 0.702122 O\n0.750000 0.555031 0.297878 O\n0.750000 0.555028 0.797878 O\n0.750000 0.907235 0.366238 O\n0.750000 0.907237 0.866251 O\n0.250000 0.092764 0.133762 O\n0.250000 0.092763 0.633748 O\n0.943377 0.664501 0.097712 O\n0.943380 0.664490 0.597710 O\n0.556623 0.664501 0.097711 O\n0.556620 0.664490 0.597710 O\n0.443377 0.335498 0.402289 O\n0.443380 0.335509 0.902290 O\n0.056623 0.335499 0.402289 O\n0.056620 0.335509 0.902290 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.65936260515725,
"density_atomic": 0.08587149585458818,
"volume": 558.9747741355471,
"volume_molar": 7.012968273194733,
"formula_full": "Li8 Mn4 P4 C4 O28",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -361.54524476,
"energy_per_atom": -7.532192599166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.63724476,
"band_gap": 0.8778999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.702000Z",
"spacegroup": 11
},
{
"id": "mp-1022591",
"created_at": "2022-09-04T14:40:28.149685Z",
"structure_string": "Mg12 Zn2 Cr2\n1.0\n4.966310 0.000000 0.000000\n0.000000 6.167792 0.000000\n0.000000 0.000000 10.732059\nMg Zn Cr\n12 2 2\ndirect\n0.500000 0.251831 0.416864 Mg\n0.500000 0.748169 0.416864 Mg\n0.000000 0.748130 0.086605 Mg\n0.000000 0.251870 0.086605 Mg\n0.000000 0.000000 0.330547 Mg\n0.000000 0.500000 0.329390 Mg\n0.500000 0.751831 0.916864 Mg\n0.500000 0.248169 0.916864 Mg\n0.000000 0.248130 0.586605 Mg\n0.000000 0.751870 0.586605 Mg\n0.000000 0.500000 0.830547 Mg\n0.000000 0.000000 0.829390 Mg\n0.500000 0.000000 0.165844 Zn\n0.500000 0.500000 0.665844 Zn\n0.500000 0.500000 0.167278 Cr\n0.500000 0.000000 0.667278 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Cr"
],
"chemical_system": "Cr-Mg-Zn",
"density": 2.659354875433228,
"density_atomic": 0.04867134936392786,
"volume": 328.73549242212283,
"volume_molar": 12.373071301087107,
"formula_full": "Mg12 Zn2 Cr2",
"formula_reduced": "Mg6ZnCr",
"formula_anonymous": "ABC6",
"energy": -39.00417538,
"energy_per_atom": -2.43776096125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.00417538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.4160223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.226000Z",
"spacegroup": 38
},
{
"id": "mp-752623",
"created_at": "2022-09-04T14:48:02.069185Z",
"structure_string": "Li6 Co6 Si6 O24\n1.0\n5.514449 -0.000052 0.003991\n-0.000091 9.544593 -0.000001\n0.008833 0.000000 11.244880\nLi Co Si O\n6 6 6 24\ndirect\n0.999680 0.000344 0.167002 Li\n0.499722 0.500321 0.167008 Li\n0.000000 0.000095 0.500003 Li\n0.500001 0.500029 0.500003 Li\n0.000327 0.000351 0.832996 Li\n0.500273 0.500316 0.832988 Li\n0.249787 0.750291 0.166681 Co\n0.750213 0.750292 0.833320 Co\n0.000001 0.500047 0.500000 Co\n0.749787 0.250296 0.166668 Co\n0.250215 0.250297 0.833334 Co\n0.500000 0.000042 0.499998 Co\n0.750869 0.249399 0.666762 Si\n0.250860 0.749420 0.666708 Si\n0.249135 0.249401 0.333252 Si\n0.749138 0.749419 0.333279 Si\n0.499950 0.000301 0.999998 Si\n0.000047 0.500321 0.000000 Si\n0.809290 0.414476 0.085704 O\n0.309262 0.914480 0.085656 O\n0.784658 0.387714 0.581140 O\n0.284669 0.887759 0.581122 O\n0.026665 0.197301 0.246837 O\n0.526655 0.697297 0.246851 O\n0.973337 0.197302 0.753172 O\n0.473335 0.697300 0.753151 O\n0.215348 0.387711 0.418860 O\n0.715331 0.887756 0.418876 O\n0.190711 0.414475 0.914289 O\n0.690732 0.914487 0.914343 O\n0.282492 0.111973 0.419682 O\n0.782496 0.611951 0.419718 O\n0.310288 0.086032 0.914078 O\n0.810265 0.586014 0.914129 O\n0.473807 0.302267 0.247932 O\n0.973788 0.802242 0.247933 O\n0.526183 0.302266 0.752074 O\n0.026217 0.802243 0.752069 O\n0.689706 0.086034 0.085912 O\n0.189748 0.586019 0.085873 O\n0.717506 0.111972 0.580319 O\n0.217505 0.611948 0.580280 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.659046419493512,
"density_atomic": 0.07096352391808444,
"volume": 591.8533590367074,
"volume_molar": 8.486248184280642,
"formula_full": "Li6 Co6 Si6 O24",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -302.52071441,
"energy_per_atom": -7.202874152619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.20471441,
"band_gap": 0.8684999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.033000Z",
"spacegroup": 180
},
{
"id": "mp-706624",
"created_at": "2022-09-04T14:40:38.991029Z",
"structure_string": "H36 Os4 N28 Cl8\n1.0\n6.932113 0.000000 0.000000\n0.000000 9.665346 0.000000\n0.000000 0.000000 13.729434\nH Os N Cl\n36 4 28 8\ndirect\n0.942245 0.250000 0.543428 H\n0.557755 0.250000 0.043428 H\n0.057755 0.750000 0.456572 H\n0.442245 0.750000 0.956572 H\n0.078046 0.337346 0.463527 H\n0.421954 0.162654 0.963527 H\n0.921954 0.837346 0.536473 H\n0.578046 0.662654 0.036473 H\n0.921954 0.662654 0.536473 H\n0.578046 0.837346 0.036473 H\n0.078046 0.162654 0.463527 H\n0.421954 0.337346 0.963527 H\n0.166729 0.250000 0.790352 H\n0.333271 0.250000 0.290352 H\n0.833271 0.750000 0.209648 H\n0.666729 0.750000 0.709648 H\n0.016887 0.337761 0.717905 H\n0.483113 0.162239 0.217905 H\n0.983113 0.837761 0.282095 H\n0.516887 0.662239 0.782095 H\n0.983113 0.662239 0.282095 H\n0.516887 0.837761 0.782095 H\n0.016887 0.162239 0.717905 H\n0.483113 0.337761 0.217905 H\n0.488034 0.250000 0.784242 H\n0.011966 0.250000 0.284242 H\n0.511966 0.750000 0.215758 H\n0.988034 0.750000 0.715758 H\n0.625600 0.337303 0.705233 H\n0.874400 0.162697 0.205233 H\n0.374400 0.837303 0.294767 H\n0.125600 0.662697 0.794767 H\n0.374400 0.662697 0.294767 H\n0.125600 0.837303 0.794767 H\n0.625600 0.162697 0.705233 H\n0.874400 0.337303 0.205233 H\n0.308386 0.250000 0.609612 Os\n0.191614 0.250000 0.109612 Os\n0.691614 0.750000 0.390388 Os\n0.808386 0.750000 0.890388 Os\n0.505732 0.250000 0.499073 N\n0.994268 0.250000 0.999073 N\n0.494268 0.750000 0.500927 N\n0.005732 0.750000 0.000927 N\n0.614932 0.250000 0.439255 N\n0.885068 0.250000 0.939255 N\n0.385068 0.750000 0.560745 N\n0.114932 0.750000 0.060745 N\n0.071219 0.250000 0.507382 N\n0.428781 0.250000 0.007382 N\n0.928781 0.750000 0.492618 N\n0.571219 0.750000 0.992618 N\n0.102322 0.250000 0.723294 N\n0.397678 0.250000 0.223294 N\n0.897678 0.750000 0.276706 N\n0.602322 0.750000 0.776706 N\n0.540297 0.250000 0.714792 N\n0.959703 0.250000 0.214792 N\n0.459703 0.750000 0.285208 N\n0.040297 0.750000 0.785208 N\n0.310902 0.063587 0.608666 N\n0.189098 0.436413 0.108666 N\n0.689098 0.563587 0.391334 N\n0.810902 0.936413 0.891334 N\n0.689098 0.936413 0.391334 N\n0.810902 0.563587 0.891334 N\n0.310902 0.436413 0.608666 N\n0.189098 0.063587 0.108666 N\n0.818759 0.000684 0.641414 Cl\n0.681241 0.499316 0.141414 Cl\n0.181241 0.500684 0.358586 Cl\n0.318759 0.999316 0.858586 Cl\n0.181241 0.999316 0.358586 Cl\n0.318759 0.500684 0.858586 Cl\n0.818759 0.499316 0.641414 Cl\n0.681241 0.000684 0.141414 Cl\n",
"nsites": 76,
"nelements": 4,
"elements": [
"H",
"Os",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Os",
"density": 2.6590182219834593,
"density_atomic": 0.08261861676606848,
"volume": 919.8895233890341,
"volume_molar": 7.289084465129047,
"formula_full": "H36 Os4 N28 Cl8",
"formula_reduced": "H9OsN7Cl2",
"formula_anonymous": "AB2C7D9",
"energy": -431.81969669,
"energy_per_atom": -5.6818381143421055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.79969669,
"band_gap": 0.0887,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0136032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.443000Z",
"spacegroup": 62
},
{
"id": "mp-1227600",
"created_at": "2022-09-04T14:48:08.896537Z",
"structure_string": "Ca4 Zr4 Si12 H16 O44\n1.0\n7.416414 0.000000 0.000000\n0.000000 10.312994 0.000000\n0.000000 0.000000 12.919698\nCa Zr Si H O\n4 4 12 16 44\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.757515 0.500000 0.750000 Zr\n0.742485 0.000000 0.750000 Zr\n0.242485 0.500000 0.250000 Zr\n0.257515 0.000000 0.250000 Zr\n0.046252 0.247648 0.848071 Si\n0.046252 0.752352 0.651929 Si\n0.453748 0.252352 0.848071 Si\n0.453748 0.747648 0.651929 Si\n0.953748 0.752352 0.151929 Si\n0.953748 0.247648 0.348071 Si\n0.546252 0.747648 0.151929 Si\n0.546252 0.252352 0.348071 Si\n0.250000 0.250000 0.054451 Si\n0.250000 0.750000 0.445549 Si\n0.750000 0.750000 0.945549 Si\n0.750000 0.250000 0.554451 Si\n0.629839 0.378028 0.042341 H\n0.629839 0.621972 0.457659 H\n0.870161 0.121972 0.042341 H\n0.870161 0.878028 0.457659 H\n0.370161 0.621972 0.957659 H\n0.370161 0.378028 0.542341 H\n0.129840 0.878028 0.957659 H\n0.129840 0.121972 0.542341 H\n0.641867 0.482231 0.129378 H\n0.641867 0.517769 0.370622 H\n0.858133 0.017769 0.129378 H\n0.858133 0.982231 0.370622 H\n0.358133 0.517769 0.870622 H\n0.358133 0.482231 0.629378 H\n0.141867 0.982231 0.870622 H\n0.141867 0.017769 0.629378 H\n0.942366 0.120467 0.807552 O\n0.942366 0.879533 0.692448 O\n0.557634 0.379533 0.807552 O\n0.557634 0.620467 0.692448 O\n0.057634 0.879533 0.192448 O\n0.057634 0.120467 0.307552 O\n0.442366 0.620467 0.192448 O\n0.442366 0.379533 0.307552 O\n0.949411 0.387684 0.834543 O\n0.949411 0.612316 0.665457 O\n0.550589 0.112316 0.834543 O\n0.550589 0.887684 0.665457 O\n0.050589 0.612316 0.165457 O\n0.050589 0.387684 0.334543 O\n0.449411 0.887684 0.165457 O\n0.449411 0.112316 0.334543 O\n0.211356 0.381854 0.117748 O\n0.211356 0.618146 0.382252 O\n0.288644 0.118146 0.117748 O\n0.288644 0.881854 0.382252 O\n0.788644 0.618146 0.882252 O\n0.788644 0.381854 0.617748 O\n0.711356 0.881854 0.882252 O\n0.711356 0.118146 0.617748 O\n0.069815 0.236271 0.977830 O\n0.069815 0.763729 0.522170 O\n0.430185 0.263729 0.977830 O\n0.430185 0.736271 0.522170 O\n0.930185 0.763729 0.022170 O\n0.930185 0.236271 0.477830 O\n0.569815 0.736271 0.022170 O\n0.569815 0.263729 0.477830 O\n0.714470 0.436939 0.077321 O\n0.714470 0.563061 0.422679 O\n0.785530 0.063061 0.077321 O\n0.785530 0.936939 0.422679 O\n0.285530 0.563061 0.922679 O\n0.285530 0.436939 0.577321 O\n0.214470 0.936939 0.922679 O\n0.214470 0.063061 0.577321 O\n0.250000 0.250000 0.799008 O\n0.250000 0.750000 0.700992 O\n0.750000 0.750000 0.200992 O\n0.750000 0.250000 0.299008 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Ca",
"Zr",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si-Zr",
"density": 2.6589877766433405,
"density_atomic": 0.0809578367094299,
"volume": 988.1686968382355,
"volume_molar": 7.438613733732027,
"formula_full": "Ca4 Zr4 Si12 H16 O44",
"formula_reduced": "CaZrSi3H4O11",
"formula_anonymous": "ABC3D4E11",
"energy": -601.8232164799999,
"energy_per_atom": -7.522790205999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.59521648,
"band_gap": 4.6717,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.052000Z",
"spacegroup": 52
}
]
}