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{
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"results": [
{
"id": "mp-1110881",
"created_at": "2022-09-04T14:44:10.782050Z",
"structure_string": "K3 Pr1 Cl6\n1.0\n0.000000 5.727701 5.727701\n5.727701 0.000000 5.727701\n5.727701 5.727701 0.000000\nK Pr Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.760465 0.239535 0.239535 Cl\n0.239535 0.239535 0.760465 Cl\n0.239535 0.760465 0.760465 Cl\n0.239535 0.760465 0.239535 Cl\n0.760465 0.239535 0.760465 Cl\n0.760465 0.760465 0.239535 Cl\n",
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{
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"structure_string": "P4 Br12 O4\n1.0\n6.502524 0.000000 0.000000\n0.000000 10.416465 0.000000\n0.000000 0.000000 10.625222\nP Br O\n4 12 4\ndirect\n0.388884 0.312064 0.750000 P\n0.611116 0.687936 0.250000 P\n0.888884 0.187936 0.250000 P\n0.111116 0.812064 0.750000 P\n0.811026 0.652903 0.086519 Br\n0.895615 0.974470 0.750000 Br\n0.311026 0.847097 0.913481 Br\n0.688974 0.152903 0.413481 Br\n0.188974 0.347097 0.913481 Br\n0.811026 0.652903 0.413481 Br\n0.395615 0.525530 0.250000 Br\n0.688974 0.152903 0.086519 Br\n0.104385 0.025530 0.250000 Br\n0.188974 0.347097 0.586519 Br\n0.311026 0.847097 0.586519 Br\n0.604385 0.474470 0.750000 Br\n0.509225 0.814721 0.250000 O\n0.990775 0.314721 0.250000 O\n0.490775 0.185279 0.750000 O\n0.009225 0.685279 0.750000 O\n",
"nsites": 20,
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"volume": 719.6814944082696,
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"formula_full": "P4 Br12 O4",
"formula_reduced": "PBr3O",
"formula_anonymous": "ABC3",
"energy": -86.19669816000001,
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"updated_at": "2021-11-28T01:35:57.190000Z",
"spacegroup": 62
},
{
"id": "mp-997101",
"created_at": "2022-09-04T14:48:13.199837Z",
"structure_string": "Ag2 O4 F2\n1.0\n1.953866 6.638015 0.000000\n-1.953866 6.638015 0.000000\n0.000000 0.893292 4.725785\nAg O F\n2 4 2\ndirect\n0.670609 0.670609 0.287581 Ag\n0.329391 0.329391 0.712419 Ag\n0.129594 0.805839 0.723468 O\n0.805839 0.129594 0.723468 O\n0.194161 0.870406 0.276532 O\n0.870406 0.194161 0.276532 O\n0.742962 0.742962 0.743216 F\n0.257038 0.257038 0.256784 F\n",
"nsites": 8,
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"elements": [
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"density": 4.303992067548637,
"density_atomic": 0.06526089519195823,
"volume": 122.58489523425662,
"volume_molar": 9.22779367688183,
"formula_full": "Ag2 O4 F2",
"formula_reduced": "AgO2F",
"formula_anonymous": "ABC2",
"energy": -34.47770197,
"energy_per_atom": -4.30971274625,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.185000Z",
"spacegroup": 12
},
{
"id": "mp-1113997",
"created_at": "2022-09-04T14:45:58.493982Z",
"structure_string": "Rb3 Lu1 Cl6\n1.0\n0.000000 5.692084 5.692084\n5.692084 0.000000 5.692084\n5.692084 5.692084 0.000000\nRb Lu Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Lu\n0.773390 0.226610 0.226610 Cl\n0.226610 0.226610 0.773390 Cl\n0.226610 0.773390 0.773390 Cl\n0.226610 0.773390 0.226610 Cl\n0.773390 0.226610 0.773390 Cl\n0.773390 0.773390 0.226610 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.8996840383198785,
"density_atomic": 0.02711165958635824,
"volume": 368.8449970444338,
"volume_molar": 22.212364908233642,
"formula_full": "Rb3 Lu1 Cl6",
"formula_reduced": "Rb3LuCl6",
"formula_anonymous": "AB3C6",
"energy": -43.09669439,
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"updated_at": "2021-11-28T01:37:18.788000Z",
"spacegroup": 225
},
{
"id": "mp-1185431",
"created_at": "2022-09-04T14:48:27.901454Z",
"structure_string": "Li1 Si3\n1.0\n-1.874649 1.874649 4.024951\n1.874649 -1.874649 4.024951\n1.874649 1.874649 -4.024951\nLi Si\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Li-Si",
"density": 2.67652628427068,
"density_atomic": 0.07069675391228043,
"volume": 56.57968405399695,
"volume_molar": 8.518270538237427,
"formula_full": "Li1 Si3",
"formula_reduced": "LiSi3",
"formula_anonymous": "AB3",
"energy": -17.23851606,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:27.658000Z",
"spacegroup": 139
},
{
"id": "mp-1194109",
"created_at": "2022-09-04T14:42:57.397463Z",
"structure_string": "Eu2 Be26\n1.0\n0.000000 5.241549 5.241549\n5.241549 0.000000 5.241549\n5.241550 5.241549 0.000000\nEu Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.787203 0.563978 0.212797 Be\n0.212797 0.436022 0.787203 Be\n0.563978 0.787203 0.436022 Be\n0.436022 0.212797 0.563978 Be\n0.287203 0.936022 0.712797 Be\n0.712797 0.063978 0.287203 Be\n0.936022 0.287203 0.063978 Be\n0.063978 0.712797 0.936022 Be\n0.212797 0.787203 0.563978 Be\n0.787203 0.212797 0.436022 Be\n0.436022 0.563978 0.787203 Be\n0.563978 0.436022 0.212797 Be\n0.712797 0.287203 0.936022 Be\n0.287203 0.712797 0.063978 Be\n0.063978 0.936022 0.287203 Be\n0.936022 0.063978 0.712797 Be\n0.563978 0.212797 0.787203 Be\n0.436022 0.787203 0.212797 Be\n0.787203 0.436022 0.563978 Be\n0.212797 0.563978 0.436022 Be\n0.936022 0.712797 0.287203 Be\n0.063978 0.287203 0.712797 Be\n0.287203 0.063978 0.936022 Be\n0.712797 0.936022 0.063978 Be\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Be-Eu",
"density": 3.103272393499324,
"density_atomic": 0.09721852864293953,
"volume": 288.0109418528367,
"volume_molar": 6.194437258064135,
"formula_full": "Eu2 Be26",
"formula_reduced": "EuBe13",
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"updated_at": "2021-11-28T01:35:57.345000Z",
"spacegroup": 226
},
{
"id": "mp-1237259",
"created_at": "2022-09-04T14:46:22.182519Z",
"structure_string": "Pd1 Pt3 F6\n1.0\n-2.761308 -4.471307 -0.222865\n-2.702976 4.559678 0.105806\n-0.461812 -0.687726 -12.804233\nPd Pt F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.041394 0.506086 0.849293 F\n0.958606 0.493914 0.150707 F\n0.908518 0.927917 0.642095 F\n0.091482 0.072083 0.357905 F\n0.688593 0.825713 0.899249 F\n0.311407 0.174287 0.100751 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.24577400191901,
"density_atomic": 0.03173618140080273,
"volume": 315.0977703873051,
"volume_molar": 18.97563126434511,
"formula_full": "Pd1 Pt3 F6",
"formula_reduced": "PdPt3F6",
"formula_anonymous": "AB3C6",
"energy": -43.09487828,
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"updated_at": "2021-11-28T01:37:33.921000Z",
"spacegroup": 2
},
{
"id": "mp-1189731",
"created_at": "2022-09-04T14:41:46.516956Z",
"structure_string": "P4 Br12 O4\n1.0\n6.564227 0.000000 0.000000\n0.000000 10.251911 0.000000\n0.000000 0.000000 10.600444\nP Br O\n4 12 4\ndirect\n0.115315 0.811673 0.754901 P\n0.884685 0.188327 0.254901 P\n0.615315 0.688327 0.254901 P\n0.384685 0.311673 0.754901 P\n0.318183 0.840889 0.591465 Br\n0.681817 0.159111 0.091465 Br\n0.818183 0.659111 0.091465 Br\n0.181817 0.340889 0.591465 Br\n0.898379 0.975299 0.750100 Br\n0.101621 0.024701 0.250100 Br\n0.398379 0.524701 0.250100 Br\n0.601621 0.475299 0.750100 Br\n0.310009 0.848696 0.920474 Br\n0.689991 0.151304 0.420474 Br\n0.810009 0.651304 0.420474 Br\n0.189991 0.348696 0.920474 Br\n0.014302 0.683086 0.756460 O\n0.985698 0.316914 0.256460 O\n0.514302 0.816914 0.256460 O\n0.485698 0.183086 0.756460 O\n",
"nsites": 20,
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],
"chemical_system": "Br-O-P",
"density": 2.6693273112703175,
"density_atomic": 0.0280360948860991,
"volume": 713.3661118373668,
"volume_molar": 21.479955694492624,
"formula_full": "P4 Br12 O4",
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"energy": -86.18897828,
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"updated_at": "2021-11-28T01:35:22.599000Z",
"spacegroup": 33
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{
"id": "mp-693432",
"created_at": "2022-09-04T14:44:20.959276Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n11.216979 0.000000 0.000000\n0.000000 11.196859 0.000000\n0.000000 8.868533 11.855580\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.134513 0.582438 0.432304 Ti\n0.134513 0.417562 0.067696 Ti\n0.865487 0.582438 0.932304 Ti\n0.865487 0.417562 0.567696 Ti\n0.150520 0.963011 0.949857 H\n0.150520 0.036989 0.550143 H\n0.849480 0.963011 0.449857 H\n0.849480 0.036989 0.050143 H\n0.077248 0.000000 0.250000 C\n0.922752 0.000000 0.750000 C\n0.664093 0.000935 0.368402 Se\n0.664093 0.999065 0.131598 Se\n0.638639 0.197445 0.152279 Se\n0.638639 0.802555 0.347721 Se\n0.361361 0.197445 0.652279 Se\n0.361361 0.802555 0.847721 Se\n0.335907 0.000935 0.868402 Se\n0.335907 0.999065 0.631598 Se\n0.594061 0.623172 0.281077 Cl\n0.594061 0.376828 0.218923 Cl\n0.693459 0.651740 0.949562 Cl\n0.693459 0.348260 0.550438 Cl\n0.635076 0.028974 0.804948 Cl\n0.635076 0.971026 0.695052 Cl\n0.367645 0.834410 0.077097 Cl\n0.367645 0.165590 0.422903 Cl\n0.804770 0.575360 0.599540 Cl\n0.804770 0.424640 0.900460 Cl\n0.745481 0.282127 0.351768 Cl\n0.745481 0.717873 0.148232 Cl\n0.925612 0.420376 0.118136 Cl\n0.925612 0.579624 0.381864 Cl\n0.901499 0.180170 0.477396 Cl\n0.901499 0.819830 0.022604 Cl\n0.098501 0.180170 0.977396 Cl\n0.098501 0.819830 0.522604 Cl\n0.074388 0.420376 0.618136 Cl\n0.074388 0.579624 0.881864 Cl\n0.254519 0.282127 0.851768 Cl\n0.254519 0.717873 0.648232 Cl\n0.195230 0.575360 0.099540 Cl\n0.195230 0.424640 0.400460 Cl\n0.632355 0.834410 0.577097 Cl\n0.632355 0.165590 0.922903 Cl\n0.364924 0.028974 0.304948 Cl\n0.364924 0.971026 0.195052 Cl\n0.306541 0.651740 0.449562 Cl\n0.306541 0.348260 0.050438 Cl\n0.405939 0.623172 0.781077 Cl\n0.405939 0.376828 0.718923 Cl\n0.076558 0.125058 0.217979 O\n0.076558 0.874942 0.282021 O\n0.173746 0.983031 0.877400 O\n0.173746 0.016969 0.622600 O\n0.854945 0.500000 0.750000 O\n0.145055 0.500000 0.250000 O\n0.826254 0.983031 0.377400 O\n0.826254 0.016969 0.122600 O\n0.923442 0.125058 0.717979 O\n0.923442 0.874942 0.782021 O\n",
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"volume": 1489.0007671092487,
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"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -258.56633632,
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"spacegroup": 13
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{
"id": "mp-556597",
"created_at": "2022-09-04T14:44:55.201691Z",
"structure_string": "In6 S8\n1.0\n0.000000 5.581436 5.581436\n5.581436 0.000000 5.581436\n5.581436 5.581436 0.000000\nIn S\n6 8\ndirect\n0.750000 0.750000 0.750000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.625000 In\n0.125000 0.125000 0.125000 In\n0.500000 0.500000 0.500000 In\n0.125000 0.625000 0.125000 In\n0.903751 0.365416 0.365416 S\n0.365416 0.903751 0.365416 S\n0.365416 0.365416 0.365416 S\n0.884584 0.884584 0.346249 S\n0.365416 0.365416 0.903751 S\n0.884584 0.346249 0.884584 S\n0.884584 0.884584 0.884584 S\n0.346249 0.884584 0.884584 S\n",
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{
"id": "mp-1193601",
"created_at": "2022-09-04T14:39:05.688352Z",
"structure_string": "Ba2 Br4 O22\n1.0\n3.535533 -6.123722 0.000000\n3.535533 6.123722 0.000000\n0.000000 0.000000 11.986108\nBa Br O\n2 4 22\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.531862 Br\n0.333333 0.666667 0.031862 Br\n0.333333 0.666667 0.468138 Br\n0.666667 0.333333 0.968138 Br\n0.666667 0.333333 0.395719 O\n0.333333 0.666667 0.895719 O\n0.333333 0.666667 0.604281 O\n0.666667 0.333333 0.104281 O\n0.736787 0.577838 0.582360 O\n0.422162 0.158948 0.582360 O\n0.841052 0.263213 0.582360 O\n0.263213 0.422162 0.082360 O\n0.577838 0.841052 0.082360 O\n0.158948 0.736787 0.082360 O\n0.263213 0.422162 0.417640 O\n0.577838 0.841052 0.417640 O\n0.158948 0.736787 0.417640 O\n0.736787 0.577838 0.917640 O\n0.422162 0.158948 0.917640 O\n0.841052 0.263213 0.917640 O\n0.049816 0.914019 0.750000 O\n0.085981 0.135797 0.750000 O\n0.864203 0.950184 0.750000 O\n0.950184 0.085981 0.250000 O\n0.914019 0.864203 0.250000 O\n0.135797 0.049816 0.250000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Br",
"O"
],
"chemical_system": "Ba-Br-O",
"density": 3.027468037417436,
"density_atomic": 0.053948514068572075,
"volume": 519.0133682720191,
"volume_molar": 11.162755571627917,
"formula_full": "Ba2 Br4 O22",
"formula_reduced": "BaBr2O11",
"formula_anonymous": "AB2C11",
"energy": -120.66226569,
"energy_per_atom": -4.309366631785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.66226569,
"band_gap": 1.9657,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.012000Z",
"spacegroup": 176
},
{
"id": "mp-1112164",
"created_at": "2022-09-04T14:40:53.348975Z",
"structure_string": "K2 Er1 Cu1 Cl6\n1.0\n0.000000 5.152215 5.152215\n5.152215 0.000000 5.152215\n5.152215 5.152215 0.000000\nK Er Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Cu\n0.746905 0.253095 0.253095 Cl\n0.253095 0.253095 0.746905 Cl\n0.253094 0.746905 0.746905 Cl\n0.253094 0.746905 0.253095 Cl\n0.746905 0.253095 0.746905 Cl\n0.746905 0.746905 0.253095 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Er",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Er-K",
"density": 3.1671914869318614,
"density_atomic": 0.0365584750022209,
"volume": 273.5343856490871,
"volume_molar": 16.472625730789265,
"formula_full": "K2 Er1 Cu1 Cl6",
"formula_reduced": "K2ErCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.09312655,
"energy_per_atom": -4.309312655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.40912655,
"band_gap": 2.4197,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.545000Z",
"spacegroup": 225
}
]
}