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{
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"results": [
{
"id": "mp-1213080",
"created_at": "2022-09-04T14:41:52.138713Z",
"structure_string": "Cs2 Nb2 Cl12\n1.0\n3.325234 6.323719 0.000000\n-3.325234 6.323719 0.000000\n0.000000 2.659833 12.574150\nCs Nb Cl\n2 2 12\ndirect\n0.882331 0.117669 0.750000 Cs\n0.117669 0.882331 0.250000 Cs\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.463042 0.706000 0.601976 Cl\n0.536958 0.294000 0.398024 Cl\n0.294000 0.536958 0.898024 Cl\n0.706000 0.463042 0.101976 Cl\n0.372846 0.195496 0.655263 Cl\n0.627154 0.804504 0.344737 Cl\n0.804504 0.627154 0.844737 Cl\n0.195496 0.372846 0.155263 Cl\n0.800810 0.885761 0.038945 Cl\n0.199190 0.114239 0.961055 Cl\n0.114239 0.199190 0.461055 Cl\n0.885761 0.800810 0.538945 Cl\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cl-Cs-Nb",
"density": 2.7540690661239826,
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"volume": 528.814565107714,
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"formula_full": "Cs2 Nb2 Cl12",
"formula_reduced": "CsNbCl6",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:35:40.240000Z",
"spacegroup": 15
},
{
"id": "mp-20422",
"created_at": "2022-09-04T14:41:59.304389Z",
"structure_string": "K2 Mn2 P2\n1.0\n3.793005 0.000000 0.000000\n0.000000 3.793005 0.000000\n0.000000 0.000000 10.478349\nK Mn P\n2 2 2\ndirect\n0.000000 0.500000 0.302788 K\n0.500000 0.000000 0.697212 K\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.877677 P\n0.500000 0.000000 0.122323 P\n",
"nsites": 6,
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"elements": [
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"Mn",
"P"
],
"chemical_system": "K-Mn-P",
"density": 2.7540037693834223,
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"volume": 150.75082227634053,
"volume_molar": 15.130711190564437,
"formula_full": "K2 Mn2 P2",
"formula_reduced": "KMnP",
"formula_anonymous": "ABC",
"energy": -33.92268526,
"energy_per_atom": -5.653780876666667,
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"updated_at": "2021-11-28T01:35:40.341000Z",
"spacegroup": 129
},
{
"id": "mp-757055",
"created_at": "2022-09-04T14:44:30.198526Z",
"structure_string": "K8 Li8 Co4 O16\n1.0\n5.601090 0.000000 0.000000\n0.062604 8.993775 0.000000\n1.377970 0.536522 10.294483\nK Li Co O\n8 8 4 16\ndirect\n0.151929 0.003760 0.127937 K\n0.177576 0.211422 0.642136 K\n0.360183 0.485661 0.369595 K\n0.378813 0.781534 0.875066 K\n0.667040 0.308509 0.094076 K\n0.659250 0.452323 0.687224 K\n0.871235 0.690778 0.378403 K\n0.777624 0.047635 0.853773 K\n0.088764 0.247390 0.293704 Li\n0.192860 0.002726 0.425778 Li\n0.276134 0.520436 0.073504 Li\n0.062449 0.531141 0.826930 Li\n0.410979 0.753161 0.195908 Li\n0.609558 0.974629 0.289237 Li\n0.778432 0.967758 0.560238 Li\n0.910812 0.754767 0.697945 Li\n0.198288 0.296510 0.938564 Co\n0.325606 0.777654 0.558151 Co\n0.684146 0.201409 0.433369 Co\n0.822528 0.720182 0.061625 Co\n0.148949 0.306827 0.115976 O\n0.106552 0.704485 0.129135 O\n0.106881 0.921898 0.608383 O\n0.162809 0.608814 0.613370 O\n0.399696 0.176129 0.364676 O\n0.376932 0.811455 0.378988 O\n0.314338 0.117838 0.897346 O\n0.354855 0.469689 0.892878 O\n0.599692 0.587944 0.138118 O\n0.671778 0.895186 0.112708 O\n0.656153 0.164783 0.603554 O\n0.611595 0.782806 0.619596 O\n0.833267 0.375056 0.393441 O\n0.883080 0.050274 0.366186 O\n0.934055 0.327534 0.858394 O\n0.886404 0.718421 0.885431 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Li",
"Co",
"O"
],
"chemical_system": "Co-K-Li-O",
"density": 2.753895241338887,
"density_atomic": 0.06941980516075276,
"volume": 518.5839965502091,
"volume_molar": 8.674960619746429,
"formula_full": "K8 Li8 Co4 O16",
"formula_reduced": "K2Li2CoO4",
"formula_anonymous": "AB2C2D4",
"energy": -191.91474541,
"energy_per_atom": -5.330965150277778,
"energy_above_hull": null,
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"energy_uncorrected": -174.37074541,
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"updated_at": "2021-11-28T01:36:45.804000Z",
"spacegroup": 1
},
{
"id": "mp-1110732",
"created_at": "2022-09-04T14:47:06.659355Z",
"structure_string": "Rb3 Dy1 Cl6\n1.0\n0.000000 5.753262 5.753262\n5.753262 0.000000 5.753262\n5.753262 5.753262 0.000000\nRb Dy 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 Dy\n0.770975 0.229025 0.229025 Cl\n0.229025 0.229025 0.770975 Cl\n0.229025 0.770975 0.770975 Cl\n0.229025 0.770975 0.229025 Cl\n0.770975 0.229025 0.770975 Cl\n0.770975 0.770975 0.229025 Cl\n",
"nsites": 10,
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"elements": [
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"Dy",
"Cl"
],
"chemical_system": "Cl-Dy-Rb",
"density": 2.753806887506863,
"density_atomic": 0.026255938617904373,
"volume": 380.8662164216376,
"volume_molar": 22.936299660197253,
"formula_full": "Rb3 Dy1 Cl6",
"formula_reduced": "Rb3DyCl6",
"formula_anonymous": "AB3C6",
"energy": -43.13480518,
"energy_per_atom": -4.313480518,
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"band_gap": 4.6897,
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"updated_at": "2021-11-28T01:37:57.545000Z",
"spacegroup": 225
},
{
"id": "mp-753522",
"created_at": "2022-09-04T14:39:19.500228Z",
"structure_string": "Li8 Mn2 O4 F4\n1.0\n0.000075 5.026340 0.000105\n-1.175308 0.000108 5.967262\n6.126363 0.000093 0.068021\nLi Mn O F\n8 2 4 4\ndirect\n0.475552 0.835978 0.077155 Li\n0.975575 0.163904 0.422866 Li\n0.024458 0.835975 0.577161 Li\n0.524418 0.163905 0.922876 Li\n0.991950 0.609952 0.203436 Li\n0.491935 0.389956 0.296587 Li\n0.508059 0.609932 0.703446 Li\n0.008056 0.389959 0.796586 Li\n0.500322 0.999839 0.499942 Mn\n0.999673 0.001026 0.999793 Mn\n0.683554 0.117299 0.205755 O\n0.183565 0.882613 0.294295 O\n0.816457 0.117304 0.705757 O\n0.316424 0.882601 0.794289 O\n0.235033 0.379466 0.052990 F\n0.735028 0.620403 0.447023 F\n0.264968 0.379471 0.553011 F\n0.764972 0.620417 0.947032 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.753804215079198,
"density_atomic": 0.0977449018772356,
"volume": 184.1528269434186,
"volume_molar": 6.161079140028818,
"formula_full": "Li8 Mn2 O4 F4",
"formula_reduced": "Li4Mn(OF)2",
"formula_anonymous": "AB2C2D4",
"energy": -105.02396044,
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"updated_at": "2021-11-28T01:34:37.734000Z",
"spacegroup": 14
},
{
"id": "mp-753648",
"created_at": "2022-09-04T14:44:15.247770Z",
"structure_string": "Li2 Fe4 P4 O16\n1.0\n6.888298 0.000000 0.000000\n0.000000 5.193536 0.000000\n0.000000 0.171071 10.402368\nLi Fe P O\n2 4 4 16\ndirect\n0.751003 0.261959 0.640174 Li\n0.248997 0.261959 0.140174 Li\n0.772756 0.758113 0.835794 Fe\n0.246723 0.246359 0.673860 Fe\n0.227244 0.758113 0.335794 Fe\n0.753277 0.246359 0.173860 Fe\n0.513498 0.252240 0.909513 P\n0.019638 0.745657 0.596276 P\n0.486502 0.252240 0.409513 P\n0.980362 0.745657 0.096277 P\n0.989412 0.796828 0.947937 O\n0.562249 0.965294 0.879361 O\n0.681472 0.408036 0.836833 O\n0.316901 0.322942 0.852607 O\n0.836211 0.878531 0.660911 O\n0.205044 0.862608 0.649649 O\n0.003447 0.451624 0.626535 O\n0.486247 0.304276 0.555209 O\n0.010588 0.796828 0.447937 O\n0.437751 0.965294 0.379361 O\n0.318528 0.408036 0.336833 O\n0.683099 0.322942 0.352607 O\n0.163789 0.878531 0.160911 O\n0.794956 0.862608 0.149649 O\n0.996553 0.451624 0.126535 O\n0.513753 0.304276 0.055209 O\n",
"nsites": 26,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.753789551570867,
"density_atomic": 0.06986602916753995,
"volume": 372.1408001827548,
"volume_molar": 8.619554927844549,
"formula_full": "Li2 Fe4 P4 O16",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -200.02267575,
"energy_per_atom": -7.693179836538461,
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"updated_at": "2021-11-28T01:36:34.412000Z",
"spacegroup": 7
},
{
"id": "mp-1209312",
"created_at": "2022-09-04T14:42:53.357046Z",
"structure_string": "Rb2 Ti6 Si4 P12 O50\n1.0\n4.173824 -7.229275 0.000000\n4.173824 7.229275 0.000000\n0.000000 0.000000 17.407695\nRb Ti Si P O\n2 6 4 12 50\ndirect\n0.666667 0.333333 0.750000 Rb\n0.333333 0.666667 0.250000 Rb\n0.333333 0.666667 0.750000 Ti\n0.666667 0.333333 0.250000 Ti\n0.666667 0.333333 0.523460 Ti\n0.333333 0.666667 0.476540 Ti\n0.666667 0.333333 0.976540 Ti\n0.333333 0.666667 0.023460 Ti\n0.000000 0.000000 0.591862 Si\n0.000000 0.000000 0.408138 Si\n0.000000 0.000000 0.908138 Si\n0.000000 0.000000 0.091862 Si\n0.332467 0.382889 0.609432 P\n0.667533 0.617111 0.390568 P\n0.617111 0.949578 0.609432 P\n0.332467 0.949578 0.890568 P\n0.382889 0.050422 0.390568 P\n0.667533 0.050422 0.109432 P\n0.050422 0.667533 0.609432 P\n0.617111 0.667533 0.890568 P\n0.949578 0.332467 0.390568 P\n0.382889 0.332467 0.109432 P\n0.050422 0.382889 0.890568 P\n0.949578 0.617111 0.109432 P\n0.833213 0.029017 0.624761 O\n0.166787 0.970983 0.375239 O\n0.970983 0.804195 0.624761 O\n0.833213 0.804195 0.875239 O\n0.029017 0.195805 0.375239 O\n0.166787 0.195805 0.124761 O\n0.195805 0.166787 0.624761 O\n0.970983 0.166787 0.875239 O\n0.804195 0.833213 0.375239 O\n0.029017 0.833213 0.124761 O\n0.195805 0.029017 0.875239 O\n0.804195 0.970983 0.124761 O\n0.340012 0.475331 0.685769 O\n0.659988 0.524669 0.314231 O\n0.524669 0.864681 0.685769 O\n0.340012 0.864681 0.814231 O\n0.475331 0.135319 0.314231 O\n0.659988 0.135319 0.185769 O\n0.135319 0.659988 0.685769 O\n0.524669 0.659988 0.814231 O\n0.864681 0.340012 0.314231 O\n0.475331 0.340012 0.185769 O\n0.135319 0.475331 0.814231 O\n0.864681 0.524669 0.185769 O\n0.596226 0.118006 0.591631 O\n0.403774 0.881994 0.408369 O\n0.881994 0.478220 0.591631 O\n0.596226 0.478220 0.908369 O\n0.118006 0.521780 0.408369 O\n0.403774 0.521780 0.091631 O\n0.521780 0.403774 0.591631 O\n0.881994 0.403774 0.908369 O\n0.478220 0.596226 0.408369 O\n0.118006 0.596226 0.091631 O\n0.521780 0.118006 0.908369 O\n0.478220 0.881994 0.091631 O\n0.255359 0.444390 0.543150 O\n0.744641 0.555610 0.456850 O\n0.555610 0.810969 0.543150 O\n0.255359 0.810969 0.956850 O\n0.444390 0.189031 0.456850 O\n0.744641 0.189031 0.043150 O\n0.189031 0.744641 0.543150 O\n0.555610 0.744641 0.956850 O\n0.810969 0.255359 0.456850 O\n0.444390 0.255359 0.043150 O\n0.189031 0.444390 0.956850 O\n0.810969 0.555610 0.043150 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 74,
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"elements": [
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"Si",
"P",
"O"
],
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"density": 2.7537892333181886,
"density_atomic": 0.07044198373548846,
"volume": 1050.509881690328,
"volume_molar": 8.549078888256895,
"formula_full": "Rb2 Ti6 Si4 P12 O50",
"formula_reduced": "RbTi3Si2P6O25",
"formula_anonymous": "AB2C3D6E25",
"energy": -605.32419419,
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"updated_at": "2021-11-28T01:35:55.475000Z",
"spacegroup": 163
},
{
"id": "mp-1339716",
"created_at": "2022-09-04T14:44:10.700931Z",
"structure_string": "Cr2 P4 O14\n1.0\n6.145976 0.000000 0.000000\n-2.363022 6.137889 0.000000\n-0.819135 -0.408118 7.223257\nCr P O\n2 4 14\ndirect\n0.881846 0.260533 0.208689 Cr\n0.118154 0.739467 0.791311 Cr\n0.322259 0.135677 0.117903 P\n0.677741 0.864323 0.882097 P\n0.777856 0.257845 0.619345 P\n0.222144 0.742155 0.380655 P\n0.241030 0.029240 0.923104 O\n0.758970 0.970760 0.076896 O\n0.188283 0.283002 0.165616 O\n0.811717 0.716998 0.834384 O\n0.585249 0.284375 0.142728 O\n0.414751 0.715625 0.857272 O\n0.431114 0.682087 0.435283 O\n0.568886 0.317913 0.564717 O\n0.858968 0.171312 0.445581 O\n0.141032 0.828688 0.554419 O\n0.711868 0.045720 0.737749 O\n0.006780 0.573988 0.264520 O\n0.993220 0.426012 0.735480 O\n0.288132 0.954280 0.262251 O\n",
"nsites": 20,
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"elements": [
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"density": 2.753773098636722,
"density_atomic": 0.07339847527814644,
"volume": 272.4852243075787,
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"formula_full": "Cr2 P4 O14",
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{
"id": "mp-756993",
"created_at": "2022-09-04T14:41:27.448210Z",
"structure_string": "Li4 Co2 P4 O14\n1.0\n0.000224 0.000440 5.037609\n7.686505 -0.000204 0.000421\n-0.000203 7.685553 0.000751\nLi Co P O\n4 2 4 14\ndirect\n0.537404 0.216810 0.716852 Li\n0.462730 0.283099 0.216702 Li\n0.462699 0.716872 0.783334 Li\n0.537202 0.783334 0.283229 Li\n0.999950 0.499954 0.500019 Co\n0.000069 0.000022 0.999953 Co\n0.901248 0.142457 0.357452 P\n0.098713 0.357487 0.857524 P\n0.098774 0.642597 0.142504 P\n0.901246 0.857452 0.642519 P\n0.807097 0.999861 0.499894 O\n0.192920 0.500024 0.000010 O\n0.198303 0.154701 0.345150 O\n0.801643 0.345215 0.845348 O\n0.801754 0.654918 0.154720 O\n0.198300 0.845213 0.654788 O\n0.758601 0.080648 0.189731 O\n0.241447 0.189825 0.919406 O\n0.758622 0.310139 0.419452 O\n0.241335 0.419311 0.689775 O\n0.241273 0.580717 0.310261 O\n0.758623 0.689729 0.580725 O\n0.241456 0.810257 0.080542 O\n0.758597 0.919458 0.810209 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.753738910191352,
"density_atomic": 0.08064598575026553,
"volume": 297.59695757604374,
"volume_molar": 7.467378201127848,
"formula_full": "Li4 Co2 P4 O14",
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