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=decomposes_to&page=10249",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=10247",
"results": [
{
"id": "mp-721011",
"created_at": "2022-09-04T14:41:02.792515Z",
"structure_string": "Pr20 Al1 Si19 N33 Cl2 O19\n1.0\n11.712608 0.000000 0.000000\n0.000000 10.627445 0.000000\n0.000000 0.021394 11.295199\nPr Al Si N Cl O\n20 1 19 33 2 19\ndirect\n0.164817 0.003432 0.000935 Pr\n0.000000 0.897874 0.362518 Pr\n0.500000 0.869137 0.118352 Pr\n0.768665 0.860876 0.605029 Pr\n0.231335 0.860876 0.605029 Pr\n0.756685 0.645319 0.103770 Pr\n0.243315 0.645319 0.103770 Pr\n0.500000 0.624551 0.618986 Pr\n0.000000 0.611174 0.873386 Pr\n0.172758 0.498859 0.497744 Pr\n0.827242 0.498859 0.497744 Pr\n0.000000 0.364313 0.124539 Pr\n0.500000 0.359891 0.384425 Pr\n0.772355 0.353226 0.895822 Pr\n0.227645 0.353226 0.895822 Pr\n0.763183 0.141295 0.400781 Pr\n0.236817 0.141295 0.400781 Pr\n0.500000 0.126145 0.880729 Pr\n0.000000 0.139313 0.626839 Pr\n0.835183 0.003432 0.000935 Pr\n0.000000 0.780878 0.108424 Al\n0.750764 0.884408 0.257109 Si\n0.249236 0.884408 0.257109 Si\n0.364100 0.850060 0.855404 Si\n0.635900 0.850060 0.855404 Si\n0.000000 0.706605 0.610702 Si\n0.366736 0.650344 0.356252 Si\n0.633264 0.650344 0.356252 Si\n0.246643 0.616202 0.756981 Si\n0.753357 0.616202 0.756981 Si\n0.754555 0.386720 0.243395 Si\n0.245445 0.386720 0.243395 Si\n0.364018 0.348437 0.647792 Si\n0.635982 0.348437 0.647792 Si\n0.000000 0.281549 0.384887 Si\n0.000000 0.215451 0.893062 Si\n0.364977 0.152681 0.145162 Si\n0.635023 0.152681 0.145162 Si\n0.242825 0.113722 0.738747 Si\n0.757175 0.113722 0.738747 Si\n0.715036 0.976466 0.807698 N\n0.284964 0.976466 0.807698 N\n0.500000 0.899056 0.884964 N\n0.871162 0.828747 0.186366 N\n0.128838 0.828747 0.186366 N\n0.355757 0.772249 0.255556 N\n0.644243 0.772249 0.255556 N\n0.350374 0.730470 0.751568 N\n0.649626 0.730470 0.751568 N\n0.878148 0.667184 0.685131 N\n0.121852 0.667184 0.685131 N\n0.500000 0.595777 0.390829 N\n0.718248 0.527907 0.305888 N\n0.281752 0.527907 0.305888 N\n0.715857 0.476316 0.695161 N\n0.284143 0.476316 0.695161 N\n0.500000 0.398500 0.619054 N\n0.000000 0.380997 0.901863 N\n0.876924 0.337005 0.318381 N\n0.123076 0.337005 0.318381 N\n0.350722 0.274701 0.245904 N\n0.649278 0.274701 0.245904 N\n0.348574 0.229799 0.750491 N\n0.651426 0.229799 0.750491 N\n0.877369 0.167669 0.818599 N\n0.122631 0.167669 0.818599 N\n0.000000 0.153424 0.035098 N\n0.000000 0.120996 0.401471 N\n0.500000 0.103800 0.110118 N\n0.802097 0.080279 0.599350 N\n0.197903 0.080279 0.599350 N\n0.713842 0.025232 0.194615 N\n0.286158 0.025232 0.194615 N\n0.500000 0.577115 0.050785 Cl\n0.500000 0.079483 0.450727 Cl\n0.794049 0.913770 0.396068 O\n0.205951 0.913770 0.396068 O\n0.000000 0.861563 0.581158 O\n0.000000 0.849333 0.963662 O\n0.313389 0.818129 0.990851 O\n0.686611 0.818129 0.990851 O\n0.685867 0.682076 0.491859 O\n0.314133 0.682076 0.491859 O\n0.000000 0.639384 0.477515 O\n0.000000 0.613840 0.083796 O\n0.794754 0.584507 0.895865 O\n0.205246 0.584507 0.895865 O\n0.797529 0.418937 0.104804 O\n0.202471 0.418937 0.104804 O\n0.000000 0.348122 0.522819 O\n0.687278 0.323413 0.510613 O\n0.312722 0.323413 0.510613 O\n0.312647 0.185926 0.009956 O\n0.687353 0.185926 0.009956 O\n",
"nsites": 94,
"nelements": 6,
"elements": [
"Pr",
"Al",
"Si",
"N",
"Cl",
"O"
],
"chemical_system": "Al-Cl-N-O-Pr-Si",
"density": 4.979209904749766,
"density_atomic": 0.0668577092589108,
"volume": 1405.970994847863,
"volume_molar": 9.007399186650069,
"formula_full": "Pr20 Al1 Si19 N33 Cl2 O19",
"formula_reduced": "Pr20AlSi19N33Cl2O19",
"formula_anonymous": "AB2C19D19E20F33",
"energy": -788.8611684699999,
"energy_per_atom": -8.392140090106382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -762.66716847,
"band_gap": 2.8389999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.914000Z",
"spacegroup": 6
},
{
"id": "mp-540957",
"created_at": "2022-09-04T14:41:02.836224Z",
"structure_string": "Cs2 Te1 I6\n1.0\n0.000000 6.032870 6.032870\n6.032870 0.000000 6.032870\n6.032870 6.032870 0.000000\nCs Te I\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Te\n0.246704 0.246704 0.753296 I\n0.246704 0.753296 0.753296 I\n0.753296 0.246704 0.246704 I\n0.246704 0.753296 0.246704 I\n0.753296 0.246704 0.753296 I\n0.753296 0.753296 0.246704 I\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Te",
"I"
],
"chemical_system": "Cs-I-Te",
"density": 4.366848880357585,
"density_atomic": 0.02049465504291379,
"volume": 439.1388867563218,
"volume_molar": 29.383957658180773,
"formula_full": "Cs2 Te1 I6",
"formula_reduced": "Cs2TeI6",
"formula_anonymous": "AB2C6",
"energy": -23.736889,
"energy_per_atom": -2.6374321111111114,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.462889,
"band_gap": 1.3877,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.685000Z",
"spacegroup": 225
},
{
"id": "mp-11836",
"created_at": "2022-09-04T14:41:02.847725Z",
"structure_string": "Er1 Sb1 Pd1\n1.0\n0.000000 3.283381 3.283381\n3.283381 0.000000 3.283381\n3.283381 3.283381 0.000000\nEr Sb Pd\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Er",
"Sb",
"Pd"
],
"chemical_system": "Er-Pd-Sb",
"density": 9.27544509149782,
"density_atomic": 0.042376727615602634,
"volume": 70.79357394494599,
"volume_molar": 14.210962239997775,
"formula_full": "Er1 Sb1 Pd1",
"formula_reduced": "ErSbPd",
"formula_anonymous": "ABC",
"energy": -17.22474187,
"energy_per_atom": -5.741580623333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.22474187,
"band_gap": 0.2092999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.353000Z",
"spacegroup": 216
},
{
"id": "mp-757858",
"created_at": "2022-09-04T14:41:03.061354Z",
"structure_string": "V6 Zn14 H6 S2 O38\n1.0\n6.483573 -11.229878 0.000000\n6.483573 11.229878 0.000000\n0.000000 0.000000 5.273975\nV Zn H S O\n6 14 6 2 38\ndirect\n0.150913 0.849087 0.026459 V\n0.150913 0.301826 0.026459 V\n0.301826 0.150913 0.526459 V\n0.698174 0.849087 0.026459 V\n0.849087 0.698174 0.526459 V\n0.849087 0.150913 0.526459 V\n0.079182 0.654599 0.503297 Zn\n0.079182 0.424583 0.503297 Zn\n0.345401 0.920818 0.503297 Zn\n0.000000 0.000000 0.321244 Zn\n0.000000 0.000000 0.821244 Zn\n0.575417 0.920818 0.503297 Zn\n0.345401 0.424583 0.503297 Zn\n0.575417 0.654599 0.503297 Zn\n0.424583 0.345401 0.003297 Zn\n0.654599 0.575417 0.003297 Zn\n0.424583 0.079182 0.003297 Zn\n0.654599 0.079182 0.003297 Zn\n0.920818 0.575417 0.003297 Zn\n0.920818 0.345401 0.003297 Zn\n0.134221 0.567111 0.137326 H\n0.432889 0.865779 0.137326 H\n0.432889 0.567111 0.137326 H\n0.567111 0.432889 0.637326 H\n0.567111 0.134221 0.637326 H\n0.865779 0.432889 0.637326 H\n0.333333 0.666667 0.745841 S\n0.666667 0.333333 0.245841 S\n0.074106 0.925894 0.069998 O\n0.067157 0.720294 0.845903 O\n0.191535 0.808465 0.314671 O\n0.058237 0.529118 0.229762 O\n0.279706 0.932843 0.845903 O\n0.067157 0.346862 0.845903 O\n0.208240 0.604120 0.643547 O\n0.074106 0.148212 0.069998 O\n0.191535 0.383070 0.314671 O\n0.470882 0.941763 0.229762 O\n0.333333 0.666667 0.023495 O\n0.395880 0.791760 0.643547 O\n0.395880 0.604120 0.643547 O\n0.279706 0.346862 0.845903 O\n0.148212 0.074106 0.569998 O\n0.653138 0.932843 0.845903 O\n0.346862 0.279706 0.345903 O\n0.470882 0.529118 0.229762 O\n0.616930 0.808465 0.314671 O\n0.383070 0.191535 0.814671 O\n0.529118 0.470882 0.729762 O\n0.653138 0.720294 0.845903 O\n0.346862 0.067157 0.345903 O\n0.851788 0.925894 0.069998 O\n0.720294 0.653138 0.345903 O\n0.604120 0.395880 0.143547 O\n0.604120 0.208240 0.143547 O\n0.666667 0.333333 0.523495 O\n0.808465 0.616930 0.814671 O\n0.529118 0.058237 0.729762 O\n0.925894 0.851788 0.569998 O\n0.791760 0.395880 0.143547 O\n0.932843 0.653138 0.345903 O\n0.720294 0.067157 0.345903 O\n0.941763 0.470882 0.729762 O\n0.808465 0.191535 0.814671 O\n0.932843 0.279706 0.345903 O\n0.925894 0.074106 0.569998 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"V",
"Zn",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-V-Zn",
"density": 4.107123027120484,
"density_atomic": 0.08593823499868171,
"volume": 767.9934315734137,
"volume_molar": 7.00752204195534,
"formula_full": "V6 Zn14 H6 S2 O38",
"formula_reduced": "V3Zn7H3SO19",
"formula_anonymous": "AB3C3D7E19",
"energy": -415.7101363,
"energy_per_atom": -6.2986384287878785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.4041363,
"band_gap": 2.4718,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001966,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.411000Z",
"spacegroup": 186
},
{
"id": "mp-753994",
"created_at": "2022-09-04T14:41:03.094704Z",
"structure_string": "Li4 Mn2 Si6 O16\n1.0\n-2.185410 4.519086 3.989209\n2.189078 -4.424012 3.919382\n7.915919 5.277978 -3.861335\nLi Mn Si O\n4 2 6 16\ndirect\n0.854567 0.785163 0.141193 Li\n0.854586 0.285165 0.641176 Li\n0.108857 0.689374 0.388696 Li\n0.108888 0.189393 0.888703 Li\n0.613983 0.085833 0.810805 Mn\n0.614007 0.585980 0.310874 Mn\n0.823147 0.259938 0.147260 Si\n0.823144 0.759927 0.647257 Si\n0.405148 0.931500 0.167672 Si\n0.405135 0.431473 0.667664 Si\n0.193163 0.250753 0.361740 Si\n0.193173 0.750768 0.861738 Si\n0.858637 0.648274 0.490148 O\n0.858634 0.148272 0.990151 O\n0.186445 0.796283 0.030073 O\n0.186440 0.296279 0.530074 O\n0.887558 0.543430 0.210972 O\n0.887562 0.043418 0.710968 O\n0.553335 0.763676 0.179325 O\n0.553334 0.263670 0.679323 O\n0.313460 0.494471 0.351930 O\n0.313483 0.994474 0.851924 O\n0.557362 0.174679 0.156474 O\n0.557356 0.674660 0.656452 O\n0.944656 0.148945 0.256124 O\n0.944658 0.648947 0.756121 O\n0.298238 0.026230 0.307581 O\n0.298239 0.526228 0.807580 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.508798141720446,
"density_atomic": 0.07525363239312191,
"volume": 372.0750628186177,
"volume_molar": 8.00245857706985,
"formula_full": "Li4 Mn2 Si6 O16",
"formula_reduced": "Li2MnSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -217.80877201,
"energy_per_atom": -7.7788847146428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.48077201,
"band_gap": 2.3135000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.448000Z",
"spacegroup": 1
},
{
"id": "mp-1223836",
"created_at": "2022-09-04T14:41:03.095829Z",
"structure_string": "In1 Ag1 Se2\n1.0\n4.043576 0.000000 0.000000\n0.000000 4.043576 0.000000\n0.000000 0.000000 5.647235\nIn Ag Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Ag",
"Se"
],
"chemical_system": "Ag-In-Se",
"density": 6.844754486803495,
"density_atomic": 0.04332044512298223,
"volume": 92.335154651445,
"volume_molar": 13.901382460184262,
"formula_full": "In1 Ag1 Se2",
"formula_reduced": "InAgSe2",
"formula_anonymous": "ABC2",
"energy": -14.63434762,
"energy_per_atom": -3.658586905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.69034762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.890000Z",
"spacegroup": 123
},
{
"id": "mp-1112513",
"created_at": "2022-09-04T14:41:03.112595Z",
"structure_string": "Cs2 Rb1 Sb1 F6\n1.0\n0.000000 4.927301 4.927301\n4.927301 0.000000 4.927301\n4.927301 4.927301 0.000000\nCs Rb Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.775367 0.224633 0.224633 F\n0.224633 0.224633 0.775367 F\n0.224633 0.775367 0.775367 F\n0.224633 0.775367 0.224633 F\n0.775367 0.224633 0.775367 F\n0.775367 0.775367 0.224633 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Sb",
"F"
],
"chemical_system": "Cs-F-Rb-Sb",
"density": 4.074285602193875,
"density_atomic": 0.041796770279371585,
"volume": 239.2529358885753,
"volume_molar": 14.408148571642561,
"formula_full": "Cs2 Rb1 Sb1 F6",
"formula_reduced": "Cs2RbSbF6",
"formula_anonymous": "ABC2D6",
"energy": -47.12998196,
"energy_per_atom": -4.712998196,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.35798196,
"band_gap": 4.0614,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.347000Z",
"spacegroup": 225
},
{
"id": "mp-972448",
"created_at": "2022-09-04T14:41:03.242589Z",
"structure_string": "Sm4 B4 S12\n1.0\n6.048584 0.000000 0.000000\n0.000000 7.445420 0.000000\n0.000000 0.000000 8.879778\nSm B S\n4 4 12\ndirect\n0.936125 0.883236 0.758166 Sm\n0.563875 0.383236 0.758166 Sm\n0.436125 0.616764 0.258166 Sm\n0.063875 0.116764 0.258166 Sm\n0.400842 0.854939 0.928004 B\n0.599158 0.145061 0.428004 B\n0.099158 0.354939 0.928004 B\n0.900842 0.645061 0.428004 B\n0.666651 0.674589 0.555060 S\n0.635151 0.704338 0.957864 S\n0.864849 0.204338 0.957864 S\n0.135151 0.795662 0.457864 S\n0.833349 0.174589 0.555060 S\n0.891453 0.497508 0.267006 S\n0.108547 0.502492 0.767006 S\n0.391453 0.002492 0.767006 S\n0.608547 0.997508 0.267006 S\n0.333349 0.325411 0.055060 S\n0.364849 0.295662 0.457864 S\n0.166651 0.825411 0.055060 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"B",
"S"
],
"chemical_system": "B-S-Sm",
"density": 4.274794435605385,
"density_atomic": 0.05001323760748653,
"volume": 399.89412717016705,
"volume_molar": 12.041093614580433,
"formula_full": "Sm4 B4 S12",
"formula_reduced": "SmBS3",
"formula_anonymous": "ABC3",
"energy": -125.94596055,
"energy_per_atom": -6.2972980275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.90996055,
"band_gap": 2.1425,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.082000Z",
"spacegroup": 33
},
{
"id": "mp-1247231",
"created_at": "2022-09-04T14:41:03.965716Z",
"structure_string": "Lu3 Mg2 Ti1 S8\n1.0\n6.680947 -0.000503 3.856938\n2.226525 6.189171 3.856933\n0.000056 0.000027 7.713779\nLu Mg Ti S\n3 2 1 8\ndirect\n0.500008 0.500011 0.499975 Lu\n0.499999 0.499989 0.000003 Lu\n0.999995 0.499995 0.500013 Lu\n0.875167 0.874442 0.875236 Mg\n0.124822 0.125572 0.124776 Mg\n0.500008 0.000005 0.499990 Ti\n0.735268 0.758280 0.735431 S\n0.264731 0.241736 0.728964 S\n0.255709 0.732506 0.255885 S\n0.729033 0.241637 0.264662 S\n0.744275 0.267495 0.744105 S\n0.270975 0.758354 0.735339 S\n0.264739 0.241699 0.264585 S\n0.735277 0.758275 0.271038 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Lu",
"Mg",
"Ti",
"S"
],
"chemical_system": "Lu-Mg-S-Ti",
"density": 4.5703151235688155,
"density_atomic": 0.04389156075270638,
"volume": 318.9679236716765,
"volume_molar": 13.720498101969799,
"formula_full": "Lu3 Mg2 Ti1 S8",
"formula_reduced": "Lu3Mg2TiS8",
"formula_anonymous": "AB2C3D8",
"energy": -86.01880591,
"energy_per_atom": -6.144200422142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.99480591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.980000Z",
"spacegroup": 166
},
{
"id": "mp-760683",
"created_at": "2022-09-04T14:41:02.781335Z",
"structure_string": "Li4 Cu1 P6 O18\n1.0\n7.253590 0.000000 0.000000\n-3.005249 6.863088 0.000000\n-1.236528 -3.084332 6.898075\nLi Cu P O\n4 1 6 18\ndirect\n0.215908 0.062954 0.887175 Li\n0.628268 0.445649 0.839067 Li\n0.487194 0.998306 0.528157 Li\n0.363797 0.543016 0.150473 Li\n0.795699 0.943210 0.132679 Cu\n0.986935 0.315050 0.779496 P\n0.340297 0.686334 0.782710 P\n0.207328 0.262865 0.497722 P\n0.774942 0.722936 0.498939 P\n0.672945 0.319338 0.206848 P\n0.021657 0.700889 0.235347 P\n0.111466 0.282822 0.931823 O\n0.510255 0.691229 0.934693 O\n0.113988 0.564923 0.811602 O\n0.757888 0.256179 0.747871 O\n0.370710 0.220766 0.597974 O\n0.003564 0.200144 0.571136 O\n0.361453 0.885497 0.765454 O\n0.837326 0.813496 0.712760 O\n0.306726 0.520038 0.569875 O\n0.695598 0.465191 0.421944 O\n0.112021 0.161593 0.279090 O\n0.660962 0.115852 0.212002 O\n0.994260 0.800048 0.440345 O\n0.620876 0.758772 0.375295 O\n0.250938 0.769065 0.261868 O\n0.902786 0.449058 0.187409 O\n0.502721 0.314534 0.061622 O\n0.891492 0.730247 0.078623 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.732788509691701,
"density_atomic": 0.08444958396607043,
"volume": 343.40015235186263,
"volume_molar": 7.131048463684007,
"formula_full": "Li4 Cu1 P6 O18",
"formula_reduced": "Li4Cu(PO3)6",
"formula_anonymous": "AB4C6D18",
"energy": -206.13014303000003,
"energy_per_atom": -7.107935966551725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.76414303,
"band_gap": 0.8013000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.999062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.857000Z",
"spacegroup": 1
},
{
"id": "mp-1246419",
"created_at": "2022-09-04T14:41:02.783372Z",
"structure_string": "Mn4 V4 N8\n1.0\n5.263798 0.000000 0.000000\n0.000000 6.046420 0.000000\n0.000000 0.000000 5.358848\nMn V N\n4 4 8\ndirect\n0.590839 0.871569 0.002954 Mn\n0.409161 0.128431 0.502954 Mn\n0.909161 0.371569 0.502954 Mn\n0.090839 0.628431 0.002954 Mn\n0.581920 0.372919 0.005064 V\n0.418080 0.627081 0.505064 V\n0.918080 0.872919 0.505064 V\n0.081920 0.127081 0.005064 V\n0.585440 0.876426 0.359765 N\n0.414560 0.123574 0.859765 N\n0.914560 0.376426 0.859765 N\n0.085440 0.623574 0.359765 N\n0.579061 0.377810 0.354219 N\n0.420939 0.622190 0.854219 N\n0.920939 0.877810 0.854219 N\n0.079061 0.122190 0.354219 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"V",
"N"
],
"chemical_system": "Mn-N-V",
"density": 5.214321659050315,
"density_atomic": 0.09381040654403222,
"volume": 170.55677071914198,
"volume_molar": 6.419480505260746,
"formula_full": "Mn4 V4 N8",
"formula_reduced": "MnVN2",
"formula_anonymous": "ABC2",
"energy": -150.82542946,
"energy_per_atom": -9.42658934125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.93742946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8229022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08Z",
"spacegroup": 33
},
{
"id": "mp-555861",
"created_at": "2022-09-04T14:41:02.785241Z",
"structure_string": "Na8 Th4 P8 O32\n1.0\n10.968098 3.560291 0.000000\n-10.968098 3.560291 0.000000\n0.000000 3.348671 8.641467\nNa Th P O\n8 4 8 32\ndirect\n0.708519 0.088296 0.454888 Na\n0.312175 0.438265 0.992968 Na\n0.911704 0.291481 0.045112 Na\n0.561735 0.687825 0.507032 Na\n0.687825 0.561735 0.007032 Na\n0.088296 0.708519 0.954888 Na\n0.291481 0.911704 0.545112 Na\n0.438265 0.312175 0.492968 Na\n0.928201 0.071799 0.750000 Th\n0.071799 0.928201 0.250000 Th\n0.296234 0.703766 0.250000 Th\n0.703766 0.296234 0.750000 Th\n0.117439 0.249679 0.380336 P\n0.750321 0.882561 0.119664 P\n0.882561 0.750321 0.619664 P\n0.128546 0.507007 0.647628 P\n0.871454 0.492993 0.352372 P\n0.507007 0.128546 0.147628 P\n0.249679 0.117439 0.880336 P\n0.492993 0.871454 0.852372 P\n0.759512 0.658608 0.505094 O\n0.207219 0.183883 0.771518 O\n0.118106 0.953224 0.514185 O\n0.450271 0.944318 0.750252 O\n0.421730 0.160806 0.243803 O\n0.046776 0.881894 0.985815 O\n0.330424 0.707859 0.506147 O\n0.401590 0.157314 0.776552 O\n0.160806 0.421730 0.743803 O\n0.058116 0.667067 0.410271 O\n0.341392 0.240488 0.994906 O\n0.240488 0.341392 0.494906 O\n0.598410 0.842686 0.223448 O\n0.549729 0.055682 0.249748 O\n0.881894 0.046776 0.485815 O\n0.332933 0.941884 0.089729 O\n0.669576 0.292141 0.493853 O\n0.667067 0.058116 0.910271 O\n0.839194 0.578270 0.256197 O\n0.578270 0.839194 0.756197 O\n0.292141 0.669576 0.993853 O\n0.944318 0.450271 0.250252 O\n0.941884 0.332933 0.589729 O\n0.157314 0.401590 0.276552 O\n0.707859 0.330424 0.006147 O\n0.953224 0.118106 0.014185 O\n0.183883 0.207219 0.271518 O\n0.055682 0.549729 0.749748 O\n0.816117 0.792781 0.728482 O\n0.658608 0.759512 0.005094 O\n0.842686 0.598410 0.723448 O\n0.792781 0.816117 0.228482 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"Th",
"P",
"O"
],
"chemical_system": "Na-O-P-Th",
"density": 4.605574695738947,
"density_atomic": 0.0770493631664714,
"volume": 674.8920154946612,
"volume_molar": 7.815951375209521,
"formula_full": "Na8 Th4 P8 O32",
"formula_reduced": "Na2Th(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -403.06468277,
"energy_per_atom": -7.751243899423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.08068277,
"band_gap": 4.8598,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.577000Z",
"spacegroup": 15
}
]
}