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{
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"results": [
{
"id": "mp-1193322",
"created_at": "2022-09-04T14:41:25.735265Z",
"structure_string": "Mg1 Hg22 N6\n1.0\n-3.722061 3.722061 12.750301\n3.722061 -3.722061 12.750301\n3.722061 3.722061 -12.750301\nMg Hg N\n1 22 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.742252 0.742252 0.000000 Hg\n0.257748 0.257748 0.000000 Hg\n0.863071 0.474341 0.211422 Hg\n0.262919 0.651649 0.788578 Hg\n0.651649 0.863071 0.388730 Hg\n0.474341 0.262919 0.611270 Hg\n0.136929 0.525659 0.788578 Hg\n0.737081 0.348351 0.211422 Hg\n0.348351 0.136929 0.611270 Hg\n0.525659 0.737081 0.388730 Hg\n0.847216 0.257929 0.809218 Hg\n0.448711 0.037998 0.190782 Hg\n0.037998 0.847216 0.589287 Hg\n0.257929 0.448711 0.410713 Hg\n0.152784 0.742071 0.190782 Hg\n0.551289 0.962002 0.809218 Hg\n0.962002 0.152784 0.410713 Hg\n0.742071 0.551289 0.589287 Hg\n0.636140 0.636140 0.000000 Hg\n0.363860 0.363860 0.000000 Hg\n0.250000 0.750000 0.500000 Hg\n0.750000 0.250000 0.500000 Hg\n0.828455 0.828455 0.000000 N\n0.171545 0.171545 0.000000 N\n0.064162 0.721365 0.785527 N\n0.935838 0.278635 0.214473 N\n0.278635 0.064162 0.342797 N\n0.721365 0.935838 0.657203 N\n",
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],
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"density": 10.62594200025062,
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"volume": 706.5573223744287,
"volume_molar": 14.672371208094852,
"formula_full": "Mg1 Hg22 N6",
"formula_reduced": "Mg(Hg11N3)2",
"formula_anonymous": "AB6C22",
"energy": -42.46350322999999,
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"updated_at": "2021-11-28T01:35:16.709000Z",
"spacegroup": 87
},
{
"id": "mp-851443",
"created_at": "2022-09-04T14:47:17.619149Z",
"structure_string": "Li6 Sb6 P8 O32\n1.0\n9.118030 0.000000 0.000000\n-3.499374 9.002823 0.000000\n-2.370035 -4.578528 9.129795\nLi Sb P O\n6 6 8 32\ndirect\n0.786454 0.203412 0.235640 Li\n0.329549 0.284541 0.148604 Li\n0.597815 0.641951 0.707890 Li\n0.402185 0.358049 0.292110 Li\n0.670451 0.715459 0.851396 Li\n0.213546 0.796588 0.764360 Li\n0.346407 0.587814 0.446124 Sb\n0.027222 0.271687 0.847391 Sb\n0.735315 0.320322 0.749931 Sb\n0.264685 0.679678 0.250069 Sb\n0.972778 0.728313 0.152609 Sb\n0.653593 0.412186 0.553876 Sb\n0.151350 0.866559 0.414992 P\n0.906507 0.098323 0.077904 P\n0.658347 0.328499 0.941465 P\n0.564384 0.745462 0.507256 P\n0.435616 0.254538 0.492744 P\n0.341653 0.671501 0.058535 P\n0.093493 0.901677 0.922096 P\n0.848650 0.133441 0.585008 P\n0.666194 0.923335 0.119740 O\n0.422143 0.021459 0.082786 O\n0.276502 0.530163 0.587801 O\n0.062775 0.720792 0.396761 O\n0.337511 0.881222 0.402213 O\n0.910552 0.927527 0.150768 O\n0.868041 0.668648 0.576517 O\n0.934410 0.456853 0.863821 O\n0.716756 0.706839 0.455242 O\n0.663691 0.388602 0.841548 O\n0.282101 0.129568 0.300858 O\n0.879880 0.199827 0.116240 O\n0.739318 0.021527 0.378617 O\n0.540983 0.356909 0.360566 O\n0.165034 0.321413 0.905833 O\n0.403977 0.568626 0.027842 O\n0.596023 0.431374 0.972158 O\n0.834966 0.678587 0.094167 O\n0.459017 0.643091 0.639434 O\n0.260682 0.978473 0.621383 O\n0.120120 0.800173 0.883760 O\n0.717899 0.870432 0.699142 O\n0.336309 0.611398 0.158452 O\n0.283244 0.293161 0.544758 O\n0.065590 0.543147 0.136179 O\n0.131959 0.331352 0.423483 O\n0.089448 0.072473 0.849232 O\n0.662489 0.118778 0.597787 O\n0.937225 0.279208 0.603239 O\n0.723498 0.469837 0.412199 O\n0.577857 0.978541 0.917214 O\n0.333806 0.076665 0.880260 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.3943807714684437,
"density_atomic": 0.06938452013743641,
"volume": 749.4467050719488,
"volume_molar": 8.679372211656696,
"formula_full": "Li6 Sb6 P8 O32",
"formula_reduced": "Li3Sb3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -76.16046378,
"energy_per_atom": -1.4646243034615385,
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"total_magnetization": 8.0025087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.377000Z",
"spacegroup": 2
},
{
"id": "mp-1093758",
"created_at": "2022-09-04T14:45:38.582527Z",
"structure_string": "Mg1 Zn2 Ir1\n1.0\n-5.179055 5.576658 7.992386\n5.179055 -5.576658 7.992386\n5.179055 5.576658 -7.992386\nMg Zn Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.263939 0.263939 Zn\n0.000000 0.736061 0.736061 Zn\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Ir"
],
"chemical_system": "Ir-Mg-Zn",
"density": 0.6246588844363218,
"density_atomic": 0.004332105407220699,
"volume": 923.3385672778991,
"volume_molar": 139.01187053210595,
"formula_full": "Mg1 Zn2 Ir1",
"formula_reduced": "MgZn2Ir",
"formula_anonymous": "ABC2",
"energy": -5.85974074,
"energy_per_atom": -1.464935185,
"energy_above_hull": null,
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"total_magnetization": 1.1917423,
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"updated_at": "2021-11-28T01:37:08.025000Z",
"spacegroup": 71
},
{
"id": "mp-1094480",
"created_at": "2022-09-04T14:41:21.159034Z",
"structure_string": "Mg4 Zn2\n1.0\n1.526994 -2.644832 0.000000\n1.526994 2.644832 0.000000\n0.000000 0.000000 15.002159\nMg Zn\n4 2\ndirect\n0.666667 0.333333 0.775783 Mg\n0.333333 0.666667 0.591380 Mg\n0.666667 0.333333 0.408620 Mg\n0.333333 0.666667 0.224217 Mg\n0.333333 0.666667 0.931236 Zn\n0.666667 0.333333 0.068764 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 3.124907308544986,
"density_atomic": 0.04951446253829793,
"volume": 121.17671670896524,
"volume_molar": 12.162387414267213,
"formula_full": "Mg4 Zn2",
"formula_reduced": "Mg2Zn",
"formula_anonymous": "AB2",
"energy": -8.79072814,
"energy_per_atom": -1.4651213566666668,
"energy_above_hull": null,
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"energy_uncorrected": -8.79072814,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.321000Z",
"spacegroup": 164
},
{
"id": "mp-1039426",
"created_at": "2022-09-04T14:45:27.618702Z",
"structure_string": "Mg3 Cd1\n1.0\n-1.602490 2.688026 5.155166\n1.602490 -2.688026 5.155166\n1.602490 2.688026 -5.155166\nMg Cd\n3 1\ndirect\n0.835229 0.500000 0.335229 Mg\n0.251025 0.251332 0.999693 Mg\n0.748360 0.748668 0.999693 Mg\n0.332052 0.000000 0.332052 Cd\n",
"nsites": 4,
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"elements": [
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"Cd"
],
"chemical_system": "Cd-Mg",
"density": 3.4646072568424797,
"density_atomic": 0.045032758676134294,
"volume": 88.82422746443586,
"volume_molar": 13.372800017227267,
"formula_full": "Mg3 Cd1",
"formula_reduced": "Mg3Cd",
"formula_anonymous": "AB3",
"energy": -5.8624897,
"energy_per_atom": -1.465622425,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.774000Z",
"spacegroup": 44
},
{
"id": "mp-1017291",
"created_at": "2022-09-04T14:39:46.855935Z",
"structure_string": "Na2 Mg12 Cd2\n1.0\n5.242887 0.000000 0.000000\n0.000000 6.458439 0.000000\n0.000000 0.000000 11.105103\nNa Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.332553 Na\n0.000000 0.000000 0.832553 Na\n0.000000 0.251337 0.083171 Mg\n0.000000 0.748663 0.083171 Mg\n0.000000 0.500000 0.834252 Mg\n0.500000 0.252451 0.917068 Mg\n0.500000 0.747549 0.917068 Mg\n0.500000 0.500000 0.666869 Mg\n0.000000 0.751337 0.583171 Mg\n0.000000 0.248663 0.583171 Mg\n0.000000 0.000000 0.334252 Mg\n0.500000 0.752451 0.417068 Mg\n0.500000 0.247549 0.417068 Mg\n0.500000 0.000000 0.166869 Mg\n0.500000 0.500000 0.165848 Cd\n0.500000 0.000000 0.665848 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Na",
"density": 2.483826621360067,
"density_atomic": 0.042549977246742025,
"volume": 376.02840319321416,
"volume_molar": 14.153099836172307,
"formula_full": "Na2 Mg12 Cd2",
"formula_reduced": "NaMg6Cd",
"formula_anonymous": "ABC6",
"energy": -23.46074152,
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"updated_at": "2021-11-28T01:34:33.345000Z",
"spacegroup": 38
},
{
"id": "mp-1017287",
"created_at": "2022-09-04T14:42:54.785716Z",
"structure_string": "Na2 Mg12 Cd2\n1.0\n5.257737 0.000000 0.000000\n0.000000 6.418914 0.000000\n0.000000 0.000000 11.121017\nNa Mg Cd\n2 12 2\ndirect\n0.500000 0.000000 0.166800 Na\n0.500000 0.500000 0.666800 Na\n0.500000 0.249004 0.416574 Mg\n0.500000 0.750996 0.416574 Mg\n0.000000 0.748700 0.083220 Mg\n0.000000 0.251300 0.083220 Mg\n0.000000 0.000000 0.334072 Mg\n0.000000 0.500000 0.333186 Mg\n0.500000 0.749004 0.916574 Mg\n0.500000 0.250996 0.916574 Mg\n0.000000 0.248700 0.583220 Mg\n0.000000 0.751300 0.583220 Mg\n0.000000 0.500000 0.834072 Mg\n0.000000 0.000000 0.833186 Mg\n0.500000 0.500000 0.166349 Cd\n0.500000 0.000000 0.666349 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Na",
"density": 2.488496349550814,
"density_atomic": 0.04262997350193796,
"volume": 375.3227761042976,
"volume_molar": 14.126541175837778,
"formula_full": "Na2 Mg12 Cd2",
"formula_reduced": "NaMg6Cd",
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"energy": -23.46579423,
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"updated_at": "2021-11-28T01:36:01.480000Z",
"spacegroup": 38
},
{
"id": "mp-1094445",
"created_at": "2022-09-04T14:44:16.192489Z",
"structure_string": "Mg3 Zn3\n1.0\n2.444272 4.719807 0.000000\n-2.444272 4.719807 0.000000\n0.000000 3.066391 4.802362\nMg Zn\n3 3\ndirect\n0.005582 0.300803 0.015785 Mg\n0.699197 0.994418 0.984215 Mg\n0.463799 0.536201 0.500000 Mg\n0.343802 0.656198 0.000000 Zn\n0.806287 0.818667 0.506142 Zn\n0.181333 0.193713 0.493858 Zn\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.033405725104459,
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"volume": 110.80482250549755,
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"formula_full": "Mg3 Zn3",
"formula_reduced": "MgZn",
"formula_anonymous": "AB",
"energy": -8.80075442,
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"updated_at": "2021-11-28T01:36:29.378000Z",
"spacegroup": 5
},
{
"id": "mp-1023409",
"created_at": "2022-09-04T14:46:09.978039Z",
"structure_string": "Cs2 Mg12 Al2\n1.0\n5.097705 0.000000 0.000000\n0.000000 7.257128 0.000000\n0.000000 0.000000 12.329871\nCs Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.164411 Cs\n0.500000 0.000000 0.664411 Cs\n0.000000 0.207037 0.068878 Mg\n0.000000 0.792963 0.068878 Mg\n0.000000 0.500000 0.834626 Mg\n0.500000 0.231274 0.914986 Mg\n0.500000 0.768726 0.914986 Mg\n0.500000 0.500000 0.666452 Mg\n0.000000 0.707037 0.568878 Mg\n0.000000 0.292963 0.568878 Mg\n0.000000 0.000000 0.334626 Mg\n0.500000 0.731274 0.414986 Mg\n0.500000 0.268726 0.414986 Mg\n0.500000 0.000000 0.166452 Mg\n0.000000 0.500000 0.366782 Al\n0.000000 0.000000 0.866782 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Al"
],
"chemical_system": "Al-Cs-Mg",
"density": 2.225874392720294,
"density_atomic": 0.03507696157743892,
"volume": 456.13985021698704,
"volume_molar": 17.168364901575078,
"formula_full": "Cs2 Mg12 Al2",
"formula_reduced": "CsMg6Al",
"formula_anonymous": "ABC6",
"energy": -23.47149149,
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"updated_at": "2021-11-28T01:37:23.174000Z",
"spacegroup": 38
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{
"id": "mp-1185146",
"created_at": "2022-09-04T14:40:30.728183Z",
"structure_string": "K6 Pm2\n1.0\n4.329585 -7.499061 0.000000\n4.329585 7.499061 0.000000\n0.000000 0.000000 7.111834\nK Pm\n6 2\ndirect\n0.170692 0.341384 0.250000 K\n0.658616 0.829308 0.250000 K\n0.170692 0.829308 0.250000 K\n0.829308 0.658616 0.750000 K\n0.341384 0.170692 0.750000 K\n0.829308 0.170692 0.750000 K\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n",
"nsites": 8,
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"elements": [
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"density": 1.8862713835761193,
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"volume": 461.81152109108893,
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"formula_full": "K6 Pm2",
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"updated_at": "2021-11-28T01:35:01.309000Z",
"spacegroup": 194
},
{
"id": "mp-1097139",
"created_at": "2022-09-04T14:42:28.472192Z",
"structure_string": "Zn1 Ga1 Ag2\n1.0\n-5.108586 5.384880 7.613199\n5.108586 -5.384880 7.613199\n5.108586 5.384880 -7.613199\nZn Ga Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ga\n0.000000 0.250816 0.250816 Ag\n0.000000 0.749184 0.749184 Ag\n",
"nsites": 4,
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"density": 0.6954876815112087,
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"formula_full": "Zn1 Ga1 Ag2",
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"updated_at": "2021-11-28T01:35:49.804000Z",
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{
"id": "mp-1227465",
"created_at": "2022-09-04T14:47:09.707793Z",
"structure_string": "Ca4 Zn51\n1.0\n14.233055 -4.328058 0.000000\n14.233055 4.328058 0.000000\n12.916957 0.000000 7.379983\nCa Zn\n4 51\ndirect\n0.874995 0.874995 0.874995 Ca\n0.375492 0.375492 0.375492 Ca\n0.125005 0.125005 0.125005 Ca\n0.624508 0.624508 0.624508 Ca\n0.717756 0.479586 0.082728 Zn\n0.218860 0.978537 0.581223 Zn\n0.400850 0.158541 0.038927 Zn\n0.900362 0.660090 0.539431 Zn\n0.282244 0.520414 0.917272 Zn\n0.781140 0.021463 0.418777 Zn\n0.599150 0.841459 0.961073 Zn\n0.099638 0.339910 0.460569 Zn\n0.823128 0.237214 0.468615 Zn\n0.332386 0.729627 0.967371 Zn\n0.294289 0.414147 0.645103 Zn\n0.789120 0.908072 0.151188 Zn\n0.705711 0.585853 0.354897 Zn\n0.210880 0.091928 0.848812 Zn\n0.176872 0.762786 0.531385 Zn\n0.667614 0.270373 0.032629 Zn\n0.158541 0.038927 0.400850 Zn\n0.660090 0.539431 0.900362 Zn\n0.479586 0.082728 0.717756 Zn\n0.978537 0.581223 0.218860 Zn\n0.841459 0.961073 0.599150 Zn\n0.339910 0.460569 0.099638 Zn\n0.520414 0.917272 0.282244 Zn\n0.021463 0.418777 0.781140 Zn\n0.414147 0.645103 0.294289 Zn\n0.908072 0.151188 0.789120 Zn\n0.237214 0.468615 0.823128 Zn\n0.729627 0.967371 0.332386 Zn\n0.762786 0.531385 0.176872 Zn\n0.270373 0.032629 0.667614 Zn\n0.585853 0.354897 0.705711 Zn\n0.091928 0.848812 0.210880 Zn\n0.917272 0.282244 0.520414 Zn\n0.418777 0.781140 0.021463 Zn\n0.961073 0.599150 0.841459 Zn\n0.460569 0.099638 0.339910 Zn\n0.082728 0.717756 0.479586 Zn\n0.581223 0.218860 0.978537 Zn\n0.038927 0.400850 0.158541 Zn\n0.539431 0.900362 0.660090 Zn\n0.354897 0.705711 0.585853 Zn\n0.848812 0.210880 0.091928 Zn\n0.531385 0.176872 0.762786 Zn\n0.032629 0.667614 0.270373 Zn\n0.468615 0.823128 0.237214 Zn\n0.967371 0.332386 0.729627 Zn\n0.645103 0.294289 0.414147 Zn\n0.151188 0.789120 0.908072 Zn\n0.000000 0.000000 0.000000 Zn\n0.750141 0.750141 0.750141 Zn\n0.249859 0.249859 0.249859 Zn\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 6.385063295813661,
"density_atomic": 0.06049035492887252,
"volume": 909.2358618935475,
"volume_molar": 9.955538807932479,
"formula_full": "Ca4 Zn51",
"formula_reduced": "Ca4Zn51",
"formula_anonymous": "A4B51",
"energy": -80.70976853,
"energy_per_atom": -1.467450336909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.70976853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.261000Z",
"spacegroup": 148
}
]
}