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{
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{
"id": "mp-767568",
"created_at": "2022-09-04T14:42:58.712027Z",
"structure_string": "Li3 Mn4 P6 O24\n1.0\n6.290860 0.000000 0.000000\n-2.209305 8.091231 0.000000\n-2.502153 -1.065685 8.220030\nLi Mn P O\n3 4 6 24\ndirect\n0.751596 0.714705 0.294944 Li\n0.000000 0.500000 0.500000 Li\n0.248404 0.285295 0.705056 Li\n0.366858 0.943324 0.621853 Mn\n0.869198 0.625978 0.943078 Mn\n0.130802 0.374022 0.056922 Mn\n0.633142 0.056676 0.378147 Mn\n0.248564 0.709653 0.286273 P\n0.873341 0.852405 0.654236 P\n0.358887 0.652941 0.852542 P\n0.641113 0.347059 0.147458 P\n0.126659 0.147595 0.345764 P\n0.751436 0.290347 0.713727 P\n0.098203 0.991596 0.658666 O\n0.678110 0.948466 0.596504 O\n0.024080 0.737905 0.169863 O\n0.474755 0.825674 0.266236 O\n0.390541 0.835321 0.818477 O\n0.233811 0.735012 0.461879 O\n0.894897 0.822107 0.832825 O\n0.821834 0.702296 0.536026 O\n0.261389 0.528262 0.257386 O\n0.182147 0.604453 0.958481 O\n0.593372 0.652226 0.978244 O\n0.269290 0.526086 0.705242 O\n0.730710 0.473914 0.294758 O\n0.406628 0.347774 0.021756 O\n0.817853 0.395547 0.041519 O\n0.738611 0.471738 0.742614 O\n0.178166 0.297704 0.463974 O\n0.105103 0.177893 0.167175 O\n0.766189 0.264988 0.538121 O\n0.609459 0.164679 0.181523 O\n0.525245 0.174326 0.733764 O\n0.975920 0.262095 0.830137 O\n0.321890 0.051534 0.403496 O\n0.901797 0.008404 0.341334 O\n",
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"formula_full": "Li3 Mn4 P6 O24",
"formula_reduced": "Li3Mn4(PO4)6",
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"energy": -281.61885671000005,
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"updated_at": "2021-11-28T01:35:59.317000Z",
"spacegroup": 2
},
{
"id": "mp-1101345",
"created_at": "2022-09-04T14:42:58.718005Z",
"structure_string": "Sr2 Ca2 I8\n1.0\n7.440391 5.152191 0.000000\n-7.440391 5.152191 0.000000\n0.000000 4.509569 6.273421\nSr Ca I\n2 2 8\ndirect\n0.635196 0.364804 0.750000 Sr\n0.364804 0.635196 0.250000 Sr\n0.000419 0.999581 0.250000 Ca\n0.999581 0.000419 0.750000 Ca\n0.640839 0.761704 0.731714 I\n0.943567 0.296081 0.415218 I\n0.296081 0.943567 0.915218 I\n0.238296 0.359161 0.768286 I\n0.761704 0.640839 0.231714 I\n0.703919 0.056433 0.084782 I\n0.056433 0.703919 0.584782 I\n0.359161 0.238296 0.268286 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 4.386788148981043,
"density_atomic": 0.02494934242153034,
"volume": 480.9746003423502,
"volume_molar": 24.137472877053142,
"formula_full": "Sr2 Ca2 I8",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
"energy": -41.681113100000005,
"energy_per_atom": -3.473426091666667,
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"total_magnetization": 4.13e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.929000Z",
"spacegroup": 15
},
{
"id": "mp-974270",
"created_at": "2022-09-04T14:42:58.733239Z",
"structure_string": "Na3 Al1\n1.0\n0.000000 3.833004 3.833004\n3.833004 0.000000 3.833004\n3.833004 3.833004 0.000000\nNa Al\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
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"density": 1.414653552932101,
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"volume": 112.62837367970396,
"volume_molar": 16.95659799672641,
"formula_full": "Na3 Al1",
"formula_reduced": "Na3Al",
"formula_anonymous": "AB3",
"energy": -6.99245927,
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"updated_at": "2021-11-28T01:35:56.987000Z",
"spacegroup": 225
},
{
"id": "mp-757314",
"created_at": "2022-09-04T14:42:58.734404Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n0.000003 0.000002 5.120726\n9.248749 -0.000020 0.000005\n-0.000014 6.445721 0.000003\nLi Cr P O\n4 4 4 16\ndirect\n0.000005 0.000007 0.000001 Li\n0.000006 0.000008 0.499997 Li\n0.499990 0.500005 0.000002 Li\n0.499992 0.500005 0.499997 Li\n0.949700 0.361937 0.249999 Cr\n0.550272 0.861937 0.250004 Cr\n0.449606 0.137989 0.750005 Cr\n0.050436 0.637997 0.749998 Cr\n0.463392 0.188395 0.249999 P\n0.963415 0.311614 0.749997 P\n0.036604 0.688395 0.249999 P\n0.536586 0.811614 0.750000 P\n0.763658 0.159585 0.250004 O\n0.263688 0.340430 0.749999 O\n0.736343 0.659585 0.250002 O\n0.236317 0.840433 0.750002 O\n0.902860 0.146447 0.750000 O\n0.402814 0.353567 0.250004 O\n0.597148 0.646445 0.749996 O\n0.097181 0.853566 0.250000 O\n0.340369 0.114213 0.056841 O\n0.340369 0.114212 0.443157 O\n0.840405 0.385796 0.943169 O\n0.840404 0.385796 0.556829 O\n0.159633 0.614215 0.056840 O\n0.159633 0.614212 0.443157 O\n0.659588 0.885799 0.556831 O\n0.659588 0.885797 0.943170 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.348771787358231,
"density_atomic": 0.09172167907499512,
"volume": 305.2713413271266,
"volume_molar": 6.565667812378434,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -216.86307095,
"energy_per_atom": -7.745109676785715,
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"is_magnetic": true,
"total_magnetization": 2.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.342000Z",
"spacegroup": 62
},
{
"id": "mp-780316",
"created_at": "2022-09-04T14:42:58.739070Z",
"structure_string": "Li4 Co8 O4 F20\n1.0\n3.236066 3.239154 0.000000\n-3.236066 3.239154 0.000000\n0.000000 0.343601 18.365011\nLi Co O F\n4 8 4 20\ndirect\n0.005676 0.013946 0.000103 Li\n0.013946 0.005676 0.500103 Li\n0.504042 0.486363 0.249909 Li\n0.486363 0.504042 0.749909 Li\n0.992337 0.990297 0.335602 Co\n0.022961 0.970957 0.167166 Co\n0.970957 0.022961 0.667166 Co\n0.990297 0.992337 0.835602 Co\n0.509255 0.492610 0.585859 Co\n0.492610 0.509255 0.085859 Co\n0.526387 0.522178 0.417338 Co\n0.522178 0.526387 0.917338 Co\n0.796617 0.793764 0.408858 O\n0.793764 0.796617 0.908858 O\n0.700474 0.294049 0.658637 O\n0.294049 0.700474 0.158637 O\n0.790559 0.800388 0.083965 F\n0.801885 0.799061 0.250930 F\n0.800388 0.790559 0.583965 F\n0.799061 0.801885 0.750930 F\n0.686537 0.316378 0.004900 F\n0.708332 0.285960 0.164546 F\n0.700311 0.290753 0.834449 F\n0.700217 0.301799 0.500458 F\n0.702882 0.288652 0.334280 F\n0.301799 0.700217 0.000458 F\n0.290753 0.700311 0.334449 F\n0.316378 0.686537 0.504900 F\n0.288652 0.702882 0.834280 F\n0.285960 0.708332 0.664546 F\n0.186280 0.183232 0.253741 F\n0.201155 0.211632 0.084872 F\n0.213010 0.209065 0.414389 F\n0.211632 0.201155 0.584872 F\n0.183232 0.186280 0.753741 F\n0.209065 0.213010 0.914389 F\n",
"nsites": 36,
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"elements": [
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"Co",
"O",
"F"
],
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"density": 4.067996168132181,
"density_atomic": 0.09350446409677221,
"volume": 385.00835599401853,
"volume_molar": 6.440484759922693,
"formula_full": "Li4 Co8 O4 F20",
"formula_reduced": "LiCo2OF5",
"formula_anonymous": "ABC2D5",
"energy": -201.34564278,
"energy_per_atom": -5.592934521666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:00.042000Z",
"spacegroup": 9
},
{
"id": "mp-756453",
"created_at": "2022-09-04T14:42:58.758047Z",
"structure_string": "Fe6 O10 F2\n1.0\n3.206740 4.496818 0.000000\n-3.206740 4.496818 0.000000\n0.000000 2.972573 6.739314\nFe O F\n6 10 2\ndirect\n0.500000 0.500000 0.000000 Fe\n0.167755 0.167755 0.843957 Fe\n0.500000 0.500000 0.500000 Fe\n0.157566 0.157566 0.319184 Fe\n0.842434 0.842434 0.680816 Fe\n0.832245 0.832245 0.156043 Fe\n0.476104 0.861957 0.833086 O\n0.804643 0.195357 0.500000 O\n0.055634 0.055634 0.133216 O\n0.396911 0.396911 0.788446 O\n0.603089 0.603089 0.211554 O\n0.944366 0.944366 0.866784 O\n0.195357 0.804643 0.500000 O\n0.861957 0.476104 0.833086 O\n0.523896 0.138043 0.166914 O\n0.138043 0.523896 0.166914 O\n0.737112 0.737112 0.466747 F\n0.262888 0.262888 0.533253 F\n",
"nsites": 18,
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"elements": [
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"O",
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],
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"density": 4.554189549090761,
"density_atomic": 0.09260997309608614,
"volume": 194.36351613367125,
"volume_molar": 6.502691404252774,
"formula_full": "Fe6 O10 F2",
"formula_reduced": "Fe3O5F",
"formula_anonymous": "AB3C5",
"energy": -131.61098404,
"energy_per_atom": -7.311721335555556,
"energy_above_hull": null,
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{
"id": "mp-561079",
"created_at": "2022-09-04T14:42:58.761610Z",
"structure_string": "Cd2 Bi2 S4 Br2\n1.0\n2.029407 6.604238 0.000000\n-2.029407 6.604238 0.000000\n0.000000 0.297082 9.707983\nCd Bi S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.717624 0.717624 0.693978 Bi\n0.282376 0.282376 0.306022 Bi\n0.644382 0.644382 0.446090 S\n0.081884 0.081884 0.743809 S\n0.355618 0.355618 0.553910 S\n0.918116 0.918116 0.256191 S\n0.638283 0.638283 0.071911 Br\n0.361717 0.361717 0.928089 Br\n",
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],
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"formula_full": "Cd2 Bi2 S4 Br2",
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{
"id": "mp-1377654",
"created_at": "2022-09-04T14:42:58.764137Z",
"structure_string": "Ni1 C4 S4 N2 O12\n1.0\n-7.573618 0.000000 0.000000\n3.079690 7.441289 0.000000\n-0.826028 -3.888062 -9.076502\nNi C S N O\n1 4 4 2 12\ndirect\n0.500000 0.500000 0.500000 Ni\n0.858319 0.520879 0.106419 C\n0.141681 0.479121 0.893581 C\n0.786202 0.955801 0.901472 C\n0.213798 0.044199 0.098528 C\n0.720656 0.101902 0.317337 S\n0.279344 0.898098 0.682663 S\n0.827265 0.274836 0.560342 S\n0.172735 0.725164 0.439658 S\n0.793242 0.183389 0.444170 N\n0.206758 0.816611 0.555830 N\n0.873776 0.069985 0.272153 O\n0.126224 0.930015 0.727847 O\n0.007119 0.563916 0.165235 O\n0.992881 0.436084 0.834765 O\n0.628280 0.890249 0.924979 O\n0.371720 0.109751 0.075021 O\n0.655853 0.313600 0.578610 O\n0.344147 0.686400 0.421390 O\n0.579739 0.617295 0.290195 O\n0.420261 0.382705 0.709805 O\n0.427410 0.462161 0.311593 O\n0.572590 0.537839 0.688407 O\n",
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"volume_molar": 13.393471011742907,
"formula_full": "Ni1 C4 S4 N2 O12",
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{
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