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{
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"results": [
{
"id": "mp-1187106",
"created_at": "2022-09-04T14:40:04.643912Z",
"structure_string": "Sr1 Mg16 Al12\n1.0\n-5.319174 5.319174 5.319174\n5.319174 -5.319174 5.319174\n5.319174 5.319174 -5.319174\nSr Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.361626 0.361626 0.361626 Mg\n0.717061 0.319517 0.319517 Mg\n0.638374 0.000000 0.000000 Mg\n0.282939 0.602456 0.602456 Mg\n0.000000 0.680483 0.397544 Mg\n0.602456 0.602456 0.282939 Mg\n0.397544 0.000000 0.680483 Mg\n0.000000 0.000000 0.638374 Mg\n0.319517 0.717061 0.319517 Mg\n0.680483 0.397544 0.000000 Mg\n0.680483 0.000000 0.397544 Mg\n0.319517 0.319517 0.717061 Mg\n0.000000 0.638374 0.000000 Mg\n0.602456 0.282939 0.602456 Mg\n0.397544 0.680483 0.000000 Mg\n0.000000 0.397544 0.680483 Mg\n0.817635 0.628892 0.628892 Al\n0.182365 0.811257 0.811257 Al\n0.000000 0.371108 0.188743 Al\n0.628892 0.817635 0.628892 Al\n0.371108 0.188743 0.000000 Al\n0.811257 0.182365 0.811257 Al\n0.188743 0.371108 0.000000 Al\n0.188743 0.000000 0.371108 Al\n0.811257 0.811257 0.182365 Al\n0.628892 0.628892 0.817635 Al\n0.371108 0.000000 0.188743 Al\n0.000000 0.188743 0.371108 Al\n",
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"volume": 601.9945821654456,
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"formula_full": "Sr1 Mg16 Al12",
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"spacegroup": 217
},
{
"id": "mp-1093868",
"created_at": "2022-09-04T14:40:04.717153Z",
"structure_string": "Y1 Pb1 Au2\n1.0\n-5.531006 6.052441 8.567188\n5.531006 -6.052441 8.567188\n5.531006 6.052441 -8.567188\nY Pb Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Pb\n0.000000 0.245673 0.245673 Au\n0.000000 0.754327 0.754327 Au\n",
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"elements": [
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"density": 0.9988257827601303,
"density_atomic": 0.0034867997693935325,
"volume": 1147.1837399759063,
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"formula_full": "Y1 Pb1 Au2",
"formula_reduced": "YPbAu2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:47.649000Z",
"spacegroup": 71
},
{
"id": "mp-15722",
"created_at": "2022-09-04T14:40:04.819755Z",
"structure_string": "Fe2 B4 Mo1\n1.0\n-1.493558 1.549257 6.298433\n1.493558 -1.549257 6.298433\n1.493558 1.549257 -6.298433\nFe B Mo\n2 4 1\ndirect\n0.815840 0.815840 0.000000 Fe\n0.184160 0.184160 0.000000 Fe\n0.425704 0.925704 0.500000 B\n0.574296 0.074296 0.500000 B\n0.347519 0.347519 0.000000 B\n0.652481 0.652481 0.000000 B\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 7,
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"elements": [
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"B",
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],
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"density": 7.146060473778043,
"density_atomic": 0.12007704045538733,
"volume": 58.295907139722814,
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"formula_full": "Fe2 B4 Mo1",
"formula_reduced": "Fe2B4Mo",
"formula_anonymous": "AB2C4",
"energy": -57.23370027,
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"updated_at": "2021-11-28T01:34:50.614000Z",
"spacegroup": 71
},
{
"id": "mp-770893",
"created_at": "2022-09-04T14:40:04.835303Z",
"structure_string": "Li16 Fe8 O20\n1.0\n5.590999 0.000000 0.000000\n0.000000 7.763551 0.000000\n0.000000 5.133276 10.954115\nLi Fe O\n16 8 20\ndirect\n0.936831 0.169903 0.987109 Li\n0.549189 0.699434 0.979932 Li\n0.106814 0.576409 0.897277 Li\n0.432720 0.142665 0.884954 Li\n0.606814 0.423591 0.602723 Li\n0.932720 0.857335 0.615046 Li\n0.436831 0.830097 0.512891 Li\n0.950811 0.699434 0.479932 Li\n0.049189 0.300566 0.520068 Li\n0.563169 0.169903 0.487109 Li\n0.067280 0.142665 0.384954 Li\n0.393186 0.576409 0.397277 Li\n0.567280 0.857335 0.115046 Li\n0.893186 0.423591 0.102723 Li\n0.450811 0.300566 0.020068 Li\n0.063169 0.830097 0.012891 Li\n0.628635 0.559597 0.801124 Fe\n0.128635 0.440403 0.698876 Fe\n0.783040 0.004283 0.794571 Fe\n0.283040 0.995717 0.705429 Fe\n0.716960 0.004283 0.294571 Fe\n0.216960 0.995717 0.205429 Fe\n0.871365 0.559597 0.301124 Fe\n0.371365 0.440403 0.198876 Fe\n0.779958 0.418679 0.950108 O\n0.321112 0.419743 0.837618 O\n0.747938 0.973133 0.958608 O\n0.019620 0.826156 0.785457 O\n0.533141 0.798448 0.799251 O\n0.821112 0.580257 0.662382 O\n0.033141 0.201552 0.700749 O\n0.519620 0.173844 0.714543 O\n0.279958 0.581321 0.549892 O\n0.247938 0.026867 0.541392 O\n0.752062 0.973133 0.458608 O\n0.720042 0.418679 0.450108 O\n0.480380 0.826156 0.285457 O\n0.966859 0.798448 0.299251 O\n0.178888 0.419743 0.337618 O\n0.466859 0.201552 0.200749 O\n0.980380 0.173844 0.214543 O\n0.252062 0.026867 0.041392 O\n0.678888 0.580257 0.162382 O\n0.220042 0.581321 0.049892 O\n",
"nsites": 44,
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"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.06562855099837,
"density_atomic": 0.09253916056068856,
"volume": 475.4743800722522,
"volume_molar": 6.507667374020095,
"formula_full": "Li16 Fe8 O20",
"formula_reduced": "Li4Fe2O5",
"formula_anonymous": "A2B4C5",
"energy": -281.51734822,
"energy_per_atom": -6.398121550454545,
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"band_gap": 1.6407000000000005,
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"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.106000Z",
"spacegroup": 14
},
{
"id": "mp-738684",
"created_at": "2022-09-04T14:40:04.642084Z",
"structure_string": "K10 Y2 H16 C16 O32\n1.0\n6.022619 6.040804 0.000000\n-6.022619 6.040804 0.000000\n0.000000 5.103909 14.273219\nK Y H C O\n10 2 16 16 32\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.599066 0.215952 0.979688 K\n0.784048 0.400934 0.520312 K\n0.400934 0.784048 0.020312 K\n0.215952 0.599066 0.479688 K\n0.792308 0.594735 0.999548 K\n0.405265 0.207692 0.500452 K\n0.207692 0.405265 0.000452 K\n0.594735 0.792308 0.499548 K\n0.194776 0.805224 0.750000 Y\n0.805224 0.194776 0.250000 Y\n0.996096 0.398654 0.780465 H\n0.601346 0.003904 0.719535 H\n0.003904 0.601346 0.219535 H\n0.398654 0.996096 0.280465 H\n0.360443 0.417959 0.743348 H\n0.582041 0.639557 0.756652 H\n0.639557 0.582041 0.256652 H\n0.417959 0.360443 0.243348 H\n0.812254 0.961449 0.755340 H\n0.038551 0.187746 0.744660 H\n0.187746 0.038551 0.244660 H\n0.961449 0.812254 0.255340 H\n0.978640 0.546110 0.648497 H\n0.453890 0.021360 0.851503 H\n0.021360 0.453890 0.351503 H\n0.546110 0.978640 0.148497 H\n0.994338 0.421123 0.849820 C\n0.578877 0.005662 0.650180 C\n0.005662 0.578877 0.150180 C\n0.421123 0.994338 0.349820 C\n0.381928 0.486479 0.668947 C\n0.513521 0.618072 0.831053 C\n0.618072 0.513521 0.331053 C\n0.486479 0.381928 0.168947 C\n0.813431 0.924979 0.830676 C\n0.075021 0.186569 0.669324 C\n0.186569 0.075021 0.169324 C\n0.924979 0.813431 0.330676 C\n0.930298 0.668205 0.639593 C\n0.331795 0.069702 0.860407 C\n0.069702 0.331795 0.360407 C\n0.668205 0.930298 0.139593 C\n0.063841 0.553725 0.849633 O\n0.446275 0.936159 0.650367 O\n0.936159 0.446275 0.150367 O\n0.553725 0.063841 0.349633 O\n0.924286 0.316139 0.922729 O\n0.683861 0.075714 0.577271 O\n0.075714 0.683861 0.077271 O\n0.316139 0.924286 0.422729 O\n0.324922 0.627570 0.653399 O\n0.372430 0.675078 0.846601 O\n0.675078 0.372430 0.346601 O\n0.627570 0.324922 0.153399 O\n0.692991 0.951663 0.890701 O\n0.048337 0.307009 0.609299 O\n0.307009 0.048337 0.109299 O\n0.951663 0.692991 0.390701 O\n0.939989 0.856959 0.848547 O\n0.143041 0.060011 0.651453 O\n0.060011 0.143041 0.151453 O\n0.856959 0.939989 0.348547 O\n0.007473 0.776045 0.661367 O\n0.223955 0.992527 0.838633 O\n0.992527 0.223955 0.338633 O\n0.776045 0.007473 0.161367 O\n0.810713 0.689413 0.604238 O\n0.310587 0.189287 0.895762 O\n0.189287 0.310587 0.395762 O\n0.689413 0.810713 0.104238 O\n0.458559 0.421241 0.606730 O\n0.578759 0.541441 0.893270 O\n0.541442 0.578759 0.393270 O\n0.421241 0.458558 0.106730 O\n",
"nsites": 76,
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"elements": [
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"H",
"C",
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],
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"density": 2.0610797625223682,
"density_atomic": 0.07317816794063069,
"volume": 1038.5611192351612,
"volume_molar": 8.22942269460169,
"formula_full": "K10 Y2 H16 C16 O32",
"formula_reduced": "K5YH8(CO2)8",
"formula_anonymous": "AB5C8D8E16",
"energy": -508.0925199799999,
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{
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"structure_string": "Ce4 Co6 Ge10\n1.0\n0.000000 0.000000 -5.831591\n-4.901458 5.832575 -2.915796\n4.901458 5.832575 -2.915796\nCe Co Ge\n4 6 10\ndirect\n0.366689 0.394671 0.871950 Ce\n0.633311 0.605329 0.128050 Ce\n0.866689 0.871950 0.394671 Ce\n0.133311 0.128050 0.605329 Ce\n0.250000 0.000000 0.000000 Co\n0.750000 0.000000 0.000000 Co\n0.136212 0.477940 0.249636 Co\n0.863788 0.522060 0.750364 Co\n0.636212 0.249636 0.477940 Co\n0.363788 0.750364 0.522060 Co\n0.250000 0.500000 0.500000 Ge\n0.750000 0.500000 0.500000 Ge\n0.012934 0.237066 0.237066 Ge\n0.487066 0.762934 0.762934 Ge\n0.987066 0.762934 0.762934 Ge\n0.512934 0.237066 0.237066 Ge\n0.100319 0.745693 0.053670 Ge\n0.899681 0.254307 0.946330 Ge\n0.600319 0.053670 0.745693 Ge\n0.399681 0.946330 0.254307 Ge\n",
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"formula_full": "Ce4 Co6 Ge10",
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},
{
"id": "mp-1097263",
"created_at": "2022-09-04T14:40:04.674921Z",
"structure_string": "Cs2 Rb1 Na1\n1.0\n-9.003587 9.034610 12.769176\n9.003587 -9.034610 12.769176\n9.003587 9.034610 -12.769176\nCs Rb Na\n2 1 1\ndirect\n0.229629 0.000000 0.229629 Cs\n0.770371 0.000000 0.770371 Cs\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Na\n",
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"updated_at": "2021-11-28T01:34:49.887000Z",
"spacegroup": 71
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{
"id": "mp-1442875",
"created_at": "2022-09-04T14:40:04.691108Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.021612 -0.089376 -2.949206\n-3.412063 4.842308 -0.017993\n-0.005426 0.012250 5.919826\nMg Ni O\n2 4 8\ndirect\n0.249997 0.125689 0.875534 Mg\n0.750005 0.874321 0.124456 Mg\n0.499990 0.000000 0.499989 Ni\n0.500009 0.500010 0.500010 Ni\n0.999999 0.499977 0.000010 Ni\n0.000003 0.500001 0.500008 Ni\n0.032297 0.744845 0.238834 O\n0.469214 0.761704 0.713063 O\n0.468005 0.705398 0.254380 O\n0.969338 0.714079 0.706280 O\n0.532002 0.294604 0.745621 O\n0.530783 0.238310 0.286931 O\n0.030669 0.285923 0.293735 O\n0.967691 0.255141 0.761150 O\n",
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"volume": 142.18921555713547,
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"formula_full": "Mg2 Ni4 O8",
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{
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"structure_string": "K32 Sn8 O24\n1.0\n6.588966 0.000000 0.000000\n0.000000 11.506977 0.000000\n0.000000 0.000000 19.115674\nK Sn O\n32 8 24\ndirect\n0.876183 0.323909 0.345192 K\n0.376183 0.176091 0.654808 K\n0.123817 0.823909 0.154808 K\n0.623817 0.676091 0.845192 K\n0.123817 0.676091 0.654808 K\n0.623817 0.823909 0.345192 K\n0.876183 0.176091 0.845192 K\n0.376183 0.323909 0.154808 K\n0.744615 0.054744 0.464210 K\n0.244615 0.445256 0.535790 K\n0.255385 0.554744 0.035790 K\n0.755385 0.945256 0.964210 K\n0.255385 0.945256 0.535790 K\n0.755385 0.554744 0.464210 K\n0.744615 0.445256 0.964210 K\n0.244615 0.054744 0.035790 K\n0.730963 0.188083 0.056759 K\n0.230963 0.311917 0.943241 K\n0.269037 0.688083 0.443241 K\n0.769037 0.811917 0.556759 K\n0.269037 0.811917 0.943241 K\n0.769037 0.688083 0.056759 K\n0.730963 0.311917 0.556759 K\n0.230963 0.188083 0.443241 K\n0.545133 0.110382 0.295839 K\n0.045133 0.389618 0.704161 K\n0.454867 0.610382 0.204161 K\n0.954867 0.889618 0.795839 K\n0.454867 0.889618 0.704161 K\n0.954867 0.610382 0.295839 K\n0.545133 0.389618 0.795839 K\n0.045133 0.110382 0.204161 K\n0.892451 0.433538 0.148852 Sn\n0.392451 0.066462 0.851148 Sn\n0.107549 0.933538 0.351148 Sn\n0.607549 0.566462 0.648852 Sn\n0.107549 0.566462 0.851148 Sn\n0.607549 0.933538 0.148852 Sn\n0.892451 0.066462 0.648852 Sn\n0.392451 0.433538 0.351148 Sn\n0.959408 0.094329 0.344353 O\n0.459408 0.405671 0.655647 O\n0.040592 0.594329 0.155647 O\n0.540592 0.905671 0.844353 O\n0.040592 0.905671 0.655647 O\n0.540592 0.594329 0.344353 O\n0.959408 0.405671 0.844353 O\n0.459408 0.094329 0.155647 O\n0.624261 0.481730 0.099317 O\n0.124261 0.018270 0.900683 O\n0.375739 0.981730 0.400683 O\n0.875739 0.518270 0.599317 O\n0.375739 0.518270 0.900683 O\n0.875739 0.981730 0.099317 O\n0.624261 0.018270 0.599317 O\n0.124261 0.481730 0.400683 O\n0.543696 0.352738 0.433723 O\n0.043696 0.147262 0.566277 O\n0.456304 0.852738 0.066277 O\n0.956304 0.647262 0.933723 O\n0.456304 0.647262 0.566277 O\n0.956304 0.852738 0.433723 O\n0.543696 0.147262 0.933723 O\n0.043696 0.352738 0.066277 O\n",
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],
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"formula_full": "K32 Sn8 O24",
"formula_reduced": "K4SnO3",
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"updated_at": "2021-11-28T01:34:50.191000Z",
"spacegroup": 61
},
{
"id": "mp-1235105",
"created_at": "2022-09-04T14:40:04.717501Z",
"structure_string": "Li1 Sc2 Al2 C2 O2\n1.0\n1.856460 0.965821 10.056731\n-1.856460 0.965821 10.056731\n0.000000 -1.842705 10.049592\nLi Sc Al C O\n1 2 2 2 2\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.737380 0.737380 0.751930 Al\n0.262620 0.262620 0.248069 Al\n0.628310 0.628310 0.580361 C\n0.371690 0.371690 0.419639 C\n0.193550 0.193550 0.205517 O\n0.806450 0.806450 0.794482 O\n",
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"elements": [
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],
"chemical_system": "Al-C-Li-O-Sc",
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"formula_full": "Li1 Sc2 Al2 C2 O2",
"formula_reduced": "LiSc2Al2(CO)2",
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"updated_at": "2021-11-28T01:34:49.993000Z",
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},
{
"id": "mp-1297753",
"created_at": "2022-09-04T14:40:04.723732Z",
"structure_string": "Li4 V6 Sn2 O16\n1.0\n0.014962 -3.494907 4.951546\n6.038914 -0.024193 0.001531\n-0.026887 6.987926 4.950661\nLi V Sn O\n4 6 2 16\ndirect\n0.997811 0.246124 0.121524 Li\n0.502529 0.740264 0.622833 Li\n0.998957 0.994861 0.501509 Li\n0.501482 0.502025 0.996702 Li\n0.996747 0.512957 0.495548 V\n0.496207 0.021877 0.991455 V\n0.263379 0.251636 0.754263 V\n0.227962 0.755203 0.259104 V\n0.741046 0.253205 0.755398 V\n0.754886 0.749683 0.256801 V\n0.999527 0.763512 0.882257 Sn\n0.497454 0.264588 0.380847 Sn\n0.009974 0.520419 0.253679 O\n0.503787 0.008248 0.766035 O\n0.001940 0.490710 0.746168 O\n0.491916 0.990488 0.241605 O\n0.240472 0.731804 0.475696 O\n0.731413 0.224606 0.986765 O\n0.766676 0.737383 0.482104 O\n0.271732 0.220705 0.990589 O\n0.011728 0.963971 0.245581 O\n0.499099 0.465956 0.752201 O\n0.003518 0.027670 0.744932 O\n0.494674 0.530024 0.241989 O\n0.228668 0.255522 0.514027 O\n0.726335 0.762964 0.014438 O\n0.769651 0.256224 0.510598 O\n0.270431 0.757371 0.015355 O\n",
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"formula_full": "Li4 V6 Sn2 O16",
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},
{
"id": "mp-1177585",
"created_at": "2022-09-04T14:40:04.723548Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.559077 0.000000 0.000000\n0.065752 8.840861 0.000000\n0.533624 0.030229 12.374199\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.007593 0.998397 0.001324 Li\n0.987444 0.109756 0.246816 Li\n0.001679 0.996574 0.505752 Li\n0.025096 0.893352 0.742372 Li\n0.281685 0.811446 0.047217 Li\n0.272373 0.191545 0.561986 Li\n0.510239 0.515400 0.003424 Li\n0.505146 0.404933 0.264990 Li\n0.509262 0.493769 0.503051 Li\n0.502730 0.597307 0.757217 Li\n0.710877 0.799436 0.443790 Li\n0.736959 0.192368 0.937367 Li\n0.288532 0.005708 0.854969 Mn\n0.714790 0.997643 0.643188 Mn\n0.792032 0.499628 0.354285 Mn\n0.790831 0.498203 0.854374 Mn\n0.211096 0.500631 0.144576 V\n0.216335 0.499400 0.643935 V\n0.284787 0.997523 0.355299 V\n0.714882 0.002782 0.141650 V\n0.997218 0.804591 0.250111 P\n0.009587 0.195750 0.748690 P\n0.164912 0.354572 0.395799 P\n0.155013 0.643624 0.892923 P\n0.345558 0.147257 0.105907 P\n0.346108 0.846792 0.596671 P\n0.495197 0.710794 0.247548 P\n0.508543 0.290510 0.747914 P\n0.648518 0.141255 0.397977 P\n0.643532 0.858896 0.897150 P\n0.837930 0.359723 0.105059 P\n0.839275 0.642460 0.609573 P\n0.002375 0.421987 0.114456 O\n0.005878 0.581906 0.609837 O\n0.071678 0.919420 0.331232 O\n0.082754 0.091804 0.838618 O\n0.121034 0.704246 0.191088 O\n0.134515 0.296443 0.691589 O\n0.162250 0.175315 0.412605 O\n0.140820 0.820884 0.903904 O\n0.260266 0.403623 0.293155 O\n0.249319 0.050473 0.028716 O\n0.258299 0.405451 0.494598 O\n0.252578 0.595670 0.790346 O\n0.248888 0.930058 0.507950 O\n0.272322 0.105400 0.220148 O\n0.249386 0.592766 0.991534 O\n0.263586 0.900402 0.702886 O\n0.331216 0.319587 0.085070 O\n0.337690 0.672576 0.581228 O\n0.365046 0.814224 0.302251 O\n0.387442 0.194627 0.810401 O\n0.425412 0.604661 0.161130 O\n0.437448 0.402086 0.664718 O\n0.477390 0.080198 0.402060 O\n0.466541 0.901579 0.906318 O\n0.521684 0.111120 0.098793 O\n0.519468 0.885937 0.586741 O\n0.558869 0.613284 0.339238 O\n0.581054 0.393793 0.835902 O\n0.613294 0.811256 0.187457 O\n0.627332 0.192467 0.682645 O\n0.632543 0.313095 0.412589 O\n0.642536 0.686535 0.915053 O\n0.734824 0.097073 0.289598 O\n0.749760 0.413959 0.002991 O\n0.721407 0.908571 0.787907 O\n0.746006 0.055815 0.483947 O\n0.730985 0.402117 0.202743 O\n0.738808 0.592322 0.515871 O\n0.739604 0.948094 0.980703 O\n0.747125 0.597703 0.715839 O\n0.857397 0.183283 0.089192 O\n0.855491 0.821115 0.597940 O\n0.870721 0.723062 0.316843 O\n0.878598 0.279613 0.811309 O\n0.932694 0.912336 0.160436 O\n0.954471 0.084491 0.661714 O\n0.996446 0.402655 0.394314 O\n0.988990 0.582891 0.891494 O\n",
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],
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"volume": 936.3508129529042,
"volume_molar": 7.0485454954285265,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -607.06141501,
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"updated_at": "2021-11-28T01:34:47.440000Z",
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}
]
}