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{
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"results": [
{
"id": "mp-768470",
"created_at": "2022-09-04T14:40:39.034787Z",
"structure_string": "Li3 Mn6 P6 O24\n1.0\n6.761338 0.000000 0.000000\n-2.714824 8.118249 0.000000\n-2.826895 -1.164057 8.162722\nLi Mn P O\n3 6 6 24\ndirect\n0.743725 0.009671 0.006608 Li\n0.256275 0.990329 0.993392 Li\n0.000000 0.500000 0.500000 Li\n0.359927 0.936012 0.618154 Mn\n0.740765 0.718825 0.282224 Mn\n0.861318 0.618526 0.940330 Mn\n0.138682 0.381474 0.059670 Mn\n0.259235 0.281175 0.717776 Mn\n0.640073 0.063988 0.381846 Mn\n0.375476 0.661119 0.882264 P\n0.755062 0.298394 0.710807 P\n0.885426 0.875948 0.665506 P\n0.114574 0.124052 0.334494 P\n0.244938 0.701606 0.289193 P\n0.624524 0.338881 0.117736 P\n0.397011 0.843238 0.849534 O\n0.960041 0.263994 0.833485 O\n0.194844 0.597295 0.965812 O\n0.774654 0.279442 0.540439 O\n0.696083 0.459789 0.273182 O\n0.605764 0.674744 0.009173 O\n0.887546 0.984146 0.309774 O\n0.849832 0.730761 0.543415 O\n0.750076 0.477180 0.735262 O\n0.307051 0.051275 0.392877 O\n0.537805 0.179145 0.729059 O\n0.911644 0.831389 0.844953 O\n0.088356 0.168611 0.155047 O\n0.462195 0.820855 0.270941 O\n0.692949 0.948725 0.607123 O\n0.249924 0.522820 0.264738 O\n0.150168 0.269239 0.456585 O\n0.112454 0.015854 0.690226 O\n0.394236 0.325256 0.990827 O\n0.303917 0.540211 0.726818 O\n0.225346 0.720558 0.459561 O\n0.805156 0.402705 0.034188 O\n0.039959 0.736006 0.166515 O\n0.602989 0.156762 0.150466 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
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"density_atomic": 0.08704314744352659,
"volume": 448.0536509241364,
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"formula_full": "Li3 Mn6 P6 O24",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -309.81340693,
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"energy_uncorrected": -283.31740693,
"band_gap": 0.2465999999999999,
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"updated_at": "2021-11-28T01:35:04.398000Z",
"spacegroup": 2
},
{
"id": "mp-1179515",
"created_at": "2022-09-04T14:40:39.046920Z",
"structure_string": "Sc6 Ru2 C8\n1.0\n2.250382 6.430035 0.000000\n-2.250382 6.430035 0.000000\n0.000000 1.722380 6.434374\nSc Ru C\n6 2 8\ndirect\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.188908 0.188908 0.907525 Sc\n0.811092 0.811092 0.092475 Sc\n0.190609 0.190609 0.405982 Sc\n0.809391 0.809391 0.594018 Sc\n0.999722 0.999722 0.738250 Ru\n0.000278 0.000278 0.261750 Ru\n0.469300 0.787870 0.685400 C\n0.787870 0.469300 0.685400 C\n0.530700 0.212130 0.314600 C\n0.212130 0.530700 0.314600 C\n0.211666 0.529332 0.814420 C\n0.529332 0.211666 0.814420 C\n0.788334 0.470668 0.185580 C\n0.470668 0.788334 0.185580 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sc",
"Ru",
"C"
],
"chemical_system": "C-Ru-Sc",
"density": 5.06479403392014,
"density_atomic": 0.08592392431632218,
"volume": 186.21123426692265,
"volume_molar": 7.008689149054647,
"formula_full": "Sc6 Ru2 C8",
"formula_reduced": "Sc3RuC4",
"formula_anonymous": "AB3C4",
"energy": -137.8918599,
"energy_per_atom": -8.61824124375,
"energy_above_hull": null,
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"energy_uncorrected": -137.8918599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.252000Z",
"spacegroup": 12
},
{
"id": "mp-863264",
"created_at": "2022-09-04T14:40:39.063555Z",
"structure_string": "Tb2 I6\n1.0\n5.687273 -9.850645 0.000000\n5.687273 9.850645 0.000000\n0.000000 0.000000 4.014552\nTb I\n2 6\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.215001 0.430002 0.250000 I\n0.569998 0.784999 0.250000 I\n0.215001 0.784999 0.250000 I\n0.784999 0.569998 0.750000 I\n0.430002 0.215001 0.750000 I\n0.784999 0.215001 0.750000 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tb",
"I"
],
"chemical_system": "I-Tb",
"density": 3.9842483516357565,
"density_atomic": 0.01778501188805653,
"volume": 449.81696106553494,
"volume_molar": 33.86076319715114,
"formula_full": "Tb2 I6",
"formula_reduced": "TbI3",
"formula_anonymous": "AB3",
"energy": -31.71043094,
"energy_per_atom": -3.9638038675,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -29.43643094,
"band_gap": 2.0929,
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"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.313000Z",
"spacegroup": 194
},
{
"id": "mp-1101425",
"created_at": "2022-09-04T14:40:39.063839Z",
"structure_string": "Ni6 O2 F10\n1.0\n3.358807 3.294287 0.000000\n-3.358807 3.294287 0.000000\n0.000000 0.000158 9.270111\nNi O F\n6 2 10\ndirect\n0.015709 0.015709 0.833072 Ni\n0.984291 0.984291 0.166928 Ni\n0.000000 0.000000 0.500000 Ni\n0.498281 0.498281 0.670269 Ni\n0.500000 0.500000 0.000000 Ni\n0.501719 0.501719 0.329731 Ni\n0.689730 0.689730 0.165878 O\n0.310270 0.310270 0.834122 O\n0.201233 0.807668 0.666686 F\n0.196580 0.803420 0.000000 F\n0.192332 0.798767 0.333314 F\n0.708111 0.708111 0.833455 F\n0.694963 0.694963 0.501721 F\n0.291889 0.291889 0.166545 F\n0.305037 0.305037 0.498279 F\n0.803420 0.196580 0.000000 F\n0.807668 0.201233 0.666686 F\n0.798767 0.192332 0.333314 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 4.647377328980086,
"density_atomic": 0.08774271993738456,
"volume": 205.14522473027117,
"volume_molar": 6.863407886486256,
"formula_full": "Ni6 O2 F10",
"formula_reduced": "Ni3OF5",
"formula_anonymous": "AB3C5",
"energy": -99.64567421,
"energy_per_atom": -5.535870789444444,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -78.40567421,
"band_gap": 0.5804,
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"is_magnetic": true,
"total_magnetization": 13.9999109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.636000Z",
"spacegroup": 12
},
{
"id": "mp-1216860",
"created_at": "2022-09-04T14:40:39.070219Z",
"structure_string": "Tl1 Bi1 Pb1 S3\n1.0\n-2.077167 2.983207 6.661424\n2.077167 -2.983207 6.661424\n2.077167 2.983207 -6.661424\nTl Bi Pb S\n1 1 1 3\ndirect\n0.004926 0.004926 0.000000 Tl\n0.337527 0.337527 0.000000 Bi\n0.669007 0.669007 0.000000 Pb\n0.480642 0.980642 0.500000 S\n0.191348 0.691348 0.500000 S\n0.816550 0.316550 0.500000 S\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Tl",
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Pb-S-Tl",
"density": 7.208421911000095,
"density_atomic": 0.03633869927537319,
"volume": 165.1132296875087,
"volume_molar": 16.572251841939803,
"formula_full": "Tl1 Bi1 Pb1 S3",
"formula_reduced": "TlBiPbS3",
"formula_anonymous": "ABCD3",
"energy": -26.350221840000003,
"energy_per_atom": -4.39170364,
"energy_above_hull": null,
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"energy_uncorrected": -24.841221840000003,
"band_gap": 0.0271999999999996,
"is_gap_direct": true,
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"total_magnetization": 9.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.979000Z",
"spacegroup": 44
},
{
"id": "mp-770403",
"created_at": "2022-09-04T14:40:39.074965Z",
"structure_string": "Li8 V4 P6 O24\n1.0\n7.100218 -4.543612 0.000000\n7.100218 4.543612 0.000000\n4.192643 0.000000 7.312950\nLi V P O\n8 4 6 24\ndirect\n0.343833 0.750000 0.156167 Li\n0.843833 0.656167 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.156167 0.343833 Li\n0.250000 0.843833 0.656167 Li\n0.156167 0.343833 0.750000 Li\n0.000000 0.000000 0.000000 Li\n0.656167 0.250000 0.843833 Li\n0.143996 0.143996 0.143996 V\n0.643996 0.643996 0.643996 V\n0.356004 0.356004 0.356004 V\n0.856004 0.856004 0.856004 V\n0.053411 0.750000 0.446589 P\n0.750000 0.446589 0.053411 P\n0.553411 0.946589 0.250000 P\n0.446589 0.053411 0.750000 P\n0.250000 0.553411 0.946589 P\n0.946589 0.250000 0.553411 P\n0.811578 0.606009 0.025034 O\n0.311578 0.525034 0.106009 O\n0.242358 0.599254 0.427803 O\n0.072197 0.900746 0.257642 O\n0.025034 0.811578 0.606009 O\n0.893991 0.688422 0.474966 O\n0.900746 0.257642 0.072197 O\n0.742358 0.927803 0.099254 O\n0.572197 0.757642 0.400746 O\n0.525034 0.106009 0.311578 O\n0.393991 0.974966 0.188422 O\n0.599254 0.427803 0.242358 O\n0.400746 0.572197 0.757642 O\n0.606009 0.025034 0.811578 O\n0.474966 0.893991 0.688422 O\n0.427803 0.242358 0.599254 O\n0.257642 0.072197 0.900746 O\n0.099254 0.742358 0.927803 O\n0.106009 0.311578 0.525034 O\n0.974966 0.188422 0.393991 O\n0.927803 0.099254 0.742358 O\n0.757642 0.400746 0.572197 O\n0.688422 0.474966 0.893991 O\n0.188422 0.393991 0.974966 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.9179114328833093,
"density_atomic": 0.0890130679034094,
"volume": 471.8408317930957,
"volume_molar": 6.765456917555966,
"formula_full": "Li8 V4 P6 O24",
"formula_reduced": "Li4V2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -313.3754518,
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"updated_at": "2021-11-28T01:35:03.717000Z",
"spacegroup": 167
},
{
"id": "mp-1192827",
"created_at": "2022-09-04T14:40:39.076130Z",
"structure_string": "Eu16 In6\n1.0\n9.927176 0.000000 0.000000\n-4.911311 8.688030 0.000000\n-1.955896 -2.941541 9.435367\nEu In\n16 6\ndirect\n0.959074 0.060619 0.670083 Eu\n0.040926 0.939381 0.329917 Eu\n0.922682 0.770959 0.892727 Eu\n0.077318 0.229041 0.107273 Eu\n0.534872 0.701143 0.647842 Eu\n0.465128 0.298857 0.352158 Eu\n0.702579 0.499949 0.113520 Eu\n0.297421 0.500051 0.886480 Eu\n0.878793 0.399274 0.645304 Eu\n0.121207 0.600726 0.354696 Eu\n0.667482 0.120660 0.886816 Eu\n0.332518 0.879340 0.113184 Eu\n0.536782 0.705852 0.293473 Eu\n0.463218 0.294148 0.706527 Eu\n0.769873 0.155007 0.295673 Eu\n0.230127 0.844993 0.704327 Eu\n0.828133 0.663086 0.499452 In\n0.171867 0.336914 0.500548 In\n0.674284 0.837705 0.025646 In\n0.325716 0.162295 0.974354 In\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n",
"nsites": 22,
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"elements": [
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"density": 6.3671351986123,
"density_atomic": 0.02703440714575826,
"volume": 813.7777862627121,
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"formula_full": "Eu16 In6",
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"energy": -187.19591034,
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"updated_at": "2021-11-28T01:35:02.941000Z",
"spacegroup": 2
},
{
"id": "mp-647579",
"created_at": "2022-09-04T14:40:39.022641Z",
"structure_string": "Zn16 Br32\n1.0\n-5.915651 5.915651 11.166955\n5.915651 -5.915651 11.166955\n5.915651 5.915651 -11.166955\nZn Br\n16 32\ndirect\n0.952667 0.936986 0.765732 Zn\n0.436935 0.921254 0.734268 Zn\n0.671254 0.436986 0.984319 Zn\n0.936935 0.202667 0.515681 Zn\n0.297333 0.563065 0.484319 Zn\n0.313065 0.328746 0.765732 Zn\n0.078746 0.813014 0.515681 Zn\n0.563014 0.547333 0.234268 Zn\n0.171254 0.186935 0.234268 Zn\n0.186986 0.702667 0.265732 Zn\n0.797333 0.313014 0.734268 Zn\n0.063014 0.828746 0.015681 Zn\n0.813065 0.047333 0.984319 Zn\n0.578746 0.063065 0.265732 Zn\n0.686986 0.421254 0.484319 Zn\n0.452667 0.686935 0.015681 Zn\n0.849947 0.375000 0.974947 Br\n0.259694 0.515114 0.773275 Br\n0.736419 0.491839 0.726725 Br\n0.626993 0.626993 0.000000 Br\n0.741839 0.486419 0.226725 Br\n0.490306 0.734886 0.726725 Br\n0.513581 0.740306 0.255420 Br\n0.126993 0.126993 0.000000 Br\n0.013581 0.758161 0.773275 Br\n0.265114 0.991839 0.755420 Br\n0.123007 0.623007 0.500000 Br\n0.125000 0.650053 0.025053 Br\n0.759694 0.986419 0.744580 Br\n0.349947 0.375000 0.474947 Br\n0.623007 0.123007 0.500000 Br\n0.625000 0.099947 0.974947 Br\n0.625000 0.599947 0.474947 Br\n0.900053 0.875000 0.525053 Br\n0.484886 0.258161 0.744580 Br\n0.241839 0.015114 0.255420 Br\n0.376993 0.876993 0.500000 Br\n0.765114 0.009694 0.273275 Br\n0.990306 0.263581 0.755420 Br\n0.508161 0.234886 0.244580 Br\n0.876993 0.376993 0.500000 Br\n0.236419 0.509694 0.244580 Br\n0.400053 0.875000 0.025053 Br\n0.873007 0.873007 0.000000 Br\n0.008161 0.763581 0.273275 Br\n0.125000 0.150053 0.525053 Br\n0.373007 0.373007 0.000000 Br\n0.984886 0.240306 0.226725 Br\n",
"nsites": 48,
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"elements": [
"Zn",
"Br"
],
"chemical_system": "Br-Zn",
"density": 3.8279865490108747,
"density_atomic": 0.030707282976191814,
"volume": 1563.1470891519675,
"volume_molar": 19.61144124886962,
"formula_full": "Zn16 Br32",
"formula_reduced": "ZnBr2",
"formula_anonymous": "AB2",
"energy": -133.38583517,
"energy_per_atom": -2.778871566041667,
"energy_above_hull": null,
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"band_gap": 3.1833,
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"updated_at": "2021-11-28T01:35:05.276000Z",
"spacegroup": 142
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{
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}