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{
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"results": [
{
"id": "mp-998553",
"created_at": "2022-09-04T14:44:01.193018Z",
"structure_string": "K2 Ag2 Br6\n1.0\n6.540504 -3.835873 0.000000\n6.540504 3.835873 0.000000\n4.290842 0.000000 6.251463\nK Ag Br\n2 2 6\ndirect\n0.268153 0.268153 0.268153 K\n0.768153 0.768153 0.768153 K\n0.003031 0.003031 0.003031 Ag\n0.503031 0.503031 0.503031 Ag\n0.809491 0.251628 0.696197 Br\n0.696197 0.809491 0.251628 Br\n0.251628 0.696197 0.809491 Br\n0.309491 0.196197 0.751628 Br\n0.196197 0.751628 0.309491 Br\n0.751628 0.309491 0.196197 Br\n",
"nsites": 10,
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"formula_full": "K2 Ag2 Br6",
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{
"id": "mp-862486",
"created_at": "2022-09-04T14:40:16.204716Z",
"structure_string": "Sc2 Al1 Os1\n1.0\n0.000000 3.288748 3.288748\n3.288748 0.000000 3.288748\n3.288748 3.288748 0.000000\nSc Al Os\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Os\n",
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"formula_full": "Sc2 Al1 Os1",
"formula_reduced": "Sc2AlOs",
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"updated_at": "2021-11-28T01:34:51.133000Z",
"spacegroup": 225
},
{
"id": "mp-1112205",
"created_at": "2022-09-04T14:41:55.621917Z",
"structure_string": "K2 Hg1 Bi1 Br6\n1.0\n0.000000 5.825727 5.825727\n5.825727 0.000000 5.825727\n5.825727 5.825727 0.000000\nK Hg Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Bi\n0.753484 0.246516 0.246516 Br\n0.246516 0.246516 0.753484 Br\n0.246516 0.753484 0.753484 Br\n0.246516 0.753484 0.246516 Br\n0.753484 0.246516 0.753484 Br\n0.753484 0.753484 0.246516 Br\n",
"nsites": 10,
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"elements": [
"K",
"Hg",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Hg-K",
"density": 4.061448593726643,
"density_atomic": 0.025288298928937795,
"volume": 395.43980510910694,
"volume_molar": 23.813941684740094,
"formula_full": "K2 Hg1 Bi1 Br6",
"formula_reduced": "K2HgBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.56638583,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.353000Z",
"spacegroup": 225
},
{
"id": "mp-973185",
"created_at": "2022-09-04T14:41:16.073503Z",
"structure_string": "Sc1 Ag1 O2\n1.0\n6.335058 -1.619426 0.000000\n6.335058 1.619426 0.000000\n5.921085 0.000000 2.774211\nSc Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Ag\n0.111882 0.111882 0.111882 O\n0.888118 0.888118 0.888118 O\n",
"nsites": 4,
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"elements": [
"Sc",
"Ag",
"O"
],
"chemical_system": "Ag-O-Sc",
"density": 5.391675149719102,
"density_atomic": 0.07027143192078535,
"volume": 56.92213593297868,
"volume_molar": 8.569827873706288,
"formula_full": "Sc1 Ag1 O2",
"formula_reduced": "ScAgO2",
"formula_anonymous": "ABC2",
"energy": -29.56769834,
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"energy_uncorrected": -28.19369834,
"band_gap": 2.074,
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"updated_at": "2021-11-28T01:35:16.669000Z",
"spacegroup": 166
},
{
"id": "mp-1207155",
"created_at": "2022-09-04T14:41:04.653246Z",
"structure_string": "Th2 P2 S1\n1.0\n3.651794 0.000000 0.000000\n0.000000 3.651794 0.000000\n0.000000 0.000000 12.652961\nTh P S\n2 2 1\ndirect\n0.500000 0.500000 0.205107 Th\n0.500000 0.500000 0.794893 Th\n0.500000 0.500000 0.578149 P\n0.500000 0.500000 0.421851 P\n0.500000 0.500000 0.000000 S\n",
"nsites": 5,
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"elements": [
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"P",
"S"
],
"chemical_system": "P-S-Th",
"density": 5.492215534059715,
"density_atomic": 0.029632295332814695,
"volume": 168.7348193530934,
"volume_molar": 20.322896665150015,
"formula_full": "Th2 P2 S1",
"formula_reduced": "Th2P2S",
"formula_anonymous": "AB2C2",
"energy": -29.56800843,
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"band_gap": 0.0,
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"total_magnetization": 0.4851502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.788000Z",
"spacegroup": 123
},
{
"id": "mp-1222100",
"created_at": "2022-09-04T14:48:12.138529Z",
"structure_string": "Mg4 Te3 S1\n1.0\n-3.153129 -3.153129 0.000000\n0.000000 0.000000 -6.252258\n6.352535 -6.352535 0.000000\nMg Te S\n4 3 1\ndirect\n0.000000 0.018541 0.975801 Mg\n0.500000 0.508375 0.250000 Mg\n0.000000 0.018541 0.524199 Mg\n0.500000 0.459939 0.750000 Mg\n0.500000 0.749599 0.988453 Te\n0.000000 0.242654 0.250000 Te\n0.500000 0.749599 0.511547 Te\n0.000000 0.252753 0.750000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Te",
"S"
],
"chemical_system": "Mg-S-Te",
"density": 3.394966241644515,
"density_atomic": 0.03193995463986921,
"volume": 250.46998626647886,
"volume_molar": 18.85456891815003,
"formula_full": "Mg4 Te3 S1",
"formula_reduced": "Mg4Te3S",
"formula_anonymous": "AB3C4",
"energy": -29.569274210000003,
"energy_per_atom": -3.6961592762500004,
"energy_above_hull": null,
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"energy_uncorrected": -27.80027421,
"band_gap": 1.858,
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"total_magnetization": 0.001655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.343000Z",
"spacegroup": 25
},
{
"id": "mp-1018785",
"created_at": "2022-09-04T14:42:55.016856Z",
"structure_string": "Li2 Fe2 As2\n1.0\n2.185026 -3.784576 0.000000\n2.185026 3.784576 0.000000\n0.000000 0.000000 5.143470\nLi Fe As\n2 2 2\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.333333 0.666667 0.250000 As\n0.666667 0.333333 0.750000 As\n",
"nsites": 6,
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"elements": [
"Li",
"Fe",
"As"
],
"chemical_system": "As-Fe-Li",
"density": 5.376219053719327,
"density_atomic": 0.07053281280614945,
"volume": 85.06679035316859,
"volume_molar": 8.538069758469858,
"formula_full": "Li2 Fe2 As2",
"formula_reduced": "LiFeAs",
"formula_anonymous": "ABC",
"energy": -29.57112743,
"energy_per_atom": -4.928521238333333,
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"updated_at": "2021-11-28T01:35:54.663000Z",
"spacegroup": 194
},
{
"id": "mp-1028399",
"created_at": "2022-09-04T14:43:41.313281Z",
"structure_string": "Mg14 Cd1 Co1\n1.0\n6.296027 -0.019871 0.000000\n-3.165222 5.482325 0.000000\n0.000000 0.000000 9.888819\nMg Cd Co\n14 1 1\ndirect\n0.167754 0.333876 0.625000 Mg\n0.171272 0.835635 0.625000 Mg\n0.674320 0.338798 0.125000 Mg\n0.664713 0.329643 0.625000 Mg\n0.674320 0.835521 0.125000 Mg\n0.664713 0.835070 0.625000 Mg\n0.325097 0.172995 0.357490 Mg\n0.325097 0.172995 0.892510 Mg\n0.325097 0.652103 0.357490 Mg\n0.325097 0.652103 0.892510 Mg\n0.845195 0.172598 0.363238 Mg\n0.845195 0.172598 0.886762 Mg\n0.832185 0.666093 0.378862 Mg\n0.832185 0.666093 0.871138 Mg\n0.162651 0.831325 0.125000 Cd\n0.165105 0.332552 0.125000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cd",
"Co"
],
"chemical_system": "Cd-Co-Mg",
"density": 2.4934920211084717,
"density_atomic": 0.046960886033246586,
"volume": 340.70907411484075,
"volume_molar": 12.823737515805272,
"formula_full": "Mg14 Cd1 Co1",
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"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:36:17.009000Z",
"spacegroup": 38
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{
"id": "mp-1120777",
"created_at": "2022-09-04T14:48:19.567808Z",
"structure_string": "Na1 Ti1 F3\n1.0\n4.158119 0.000000 0.000000\n0.000000 4.158119 0.000000\n0.000000 0.000000 4.158119\nNa Ti F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 5,
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"elements": [
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"density": 2.953016064060077,
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"formula_full": "Na1 Ti1 F3",
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{
"id": "mp-1079156",
"created_at": "2022-09-04T14:41:56.760941Z",
"structure_string": "Ag2 Cl2 O4\n1.0\n3.331872 -3.522811 0.000000\n3.331872 3.522811 0.000000\n0.000000 0.000000 8.084414\nAg Cl O\n2 2 4\ndirect\n0.750000 0.250000 0.757454 Ag\n0.250000 0.750000 0.242546 Ag\n0.750000 0.250000 0.159411 Cl\n0.250000 0.750000 0.840589 Cl\n0.935951 0.435951 0.282231 O\n0.435951 0.935951 0.717769 O\n0.064049 0.564049 0.717769 O\n0.564049 0.064049 0.282231 O\n",
"nsites": 8,
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"density": 3.0679929787402744,
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"volume": 189.78251330669534,
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"formula_full": "Ag2 Cl2 O4",
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"updated_at": "2021-11-28T01:35:30.440000Z",
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{
"id": "mp-1224158",
"created_at": "2022-09-04T14:40:08.307209Z",
"structure_string": "Ho2 Ga3 Fe1\n1.0\n2.155220 5.165904 0.000000\n-2.155220 5.165904 0.000000\n0.000000 4.817308 5.231114\nHo Ga Fe\n2 3 1\ndirect\n0.541287 0.541287 0.707789 Ho\n0.455119 0.455119 0.292049 Ho\n0.849841 0.849841 0.682770 Ga\n0.825676 0.825676 0.128840 Ga\n0.164227 0.164227 0.900796 Ga\n0.163850 0.163850 0.287755 Fe\n",
"nsites": 6,
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"density": 8.480323748824889,
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"volume": 116.48288540711566,
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"formula_full": "Ho2 Ga3 Fe1",
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{
"id": "mp-1221425",
"created_at": "2022-09-04T14:42:28.064149Z",
"structure_string": "Mo1 Pt3\n1.0\n9.262844 -1.400123 0.000000\n9.262844 1.400123 0.000000\n9.051208 0.000000 2.415833\nMo Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.253259 0.253259 0.253259 Pt\n0.500000 0.500000 0.500000 Pt\n0.746741 0.746741 0.746741 Pt\n",
"nsites": 4,
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"density": 18.05141253927555,
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"volume": 62.66246064646103,
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"formula_full": "Mo1 Pt3",
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}
]
}