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{
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{
"id": "mp-758299",
"created_at": "2022-09-04T14:40:17.360578Z",
"structure_string": "Li8 Sn4 P8 O28\n1.0\n2.685536 -1.027757 -6.334141\n4.578089 10.316174 -0.624478\n7.521735 1.412415 6.016772\nLi Sn P O\n8 4 8 28\ndirect\n0.007478 0.458101 0.220124 Li\n0.612635 0.378457 0.074558 Li\n0.687554 0.029899 0.502604 Li\n0.189072 0.787866 0.138078 Li\n0.189711 0.977089 0.466649 Li\n0.806925 0.203568 0.862103 Li\n0.364228 0.620961 0.920357 Li\n0.948135 0.511509 0.866740 Li\n0.353710 0.253257 0.508342 Sn\n0.714771 0.812321 0.103422 Sn\n0.282263 0.204152 0.875479 Sn\n0.648508 0.743321 0.496840 Sn\n0.072457 0.217847 0.167886 P\n0.721270 0.080775 0.186633 P\n0.490317 0.519963 0.268905 P\n0.136583 0.692465 0.473408 P\n0.835705 0.301180 0.515746 P\n0.497290 0.481985 0.730704 P\n0.297474 0.924104 0.797123 P\n0.935737 0.799996 0.816142 P\n0.090022 0.179014 0.036475 O\n0.560779 0.210062 0.101759 O\n0.270319 0.178962 0.311817 O\n0.950488 0.361679 0.089896 O\n0.987405 0.329862 0.423970 O\n0.943391 0.115218 0.259748 O\n0.576777 0.506511 0.146679 O\n0.051093 0.721385 0.294684 O\n0.309229 0.448516 0.286327 O\n0.324229 0.018987 0.641348 O\n0.437798 0.662758 0.238765 O\n0.703576 0.203945 0.488111 O\n0.743656 0.030885 0.064375 O\n0.315291 0.556120 0.555044 O\n0.676063 0.443129 0.444829 O\n0.298288 0.982503 0.916726 O\n0.241367 0.800504 0.495318 O\n0.567103 0.341563 0.756362 O\n0.697769 0.978246 0.338009 O\n0.672177 0.560247 0.720438 O\n0.938310 0.258566 0.696277 O\n0.408464 0.486005 0.855324 O\n0.066022 0.902451 0.728291 O\n0.977491 0.655726 0.556965 O\n0.053915 0.657331 0.888744 O\n0.735489 0.840127 0.673494 O\n0.444035 0.788843 0.884647 O\n0.916480 0.837276 0.949541 O\n",
"nsites": 48,
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"elements": [
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],
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"volume": 652.7409614352216,
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"formula_full": "Li8 Sn4 P8 O28",
"formula_reduced": "Li2SnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -333.60402178,
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"updated_at": "2021-11-28T01:34:49.111000Z",
"spacegroup": 1
},
{
"id": "mp-1042813",
"created_at": "2022-09-04T14:40:17.360602Z",
"structure_string": "Mg8 Fe8 Bi8 O40\n1.0\n5.206883 0.000000 0.000000\n0.000000 9.846676 0.000000\n0.000000 0.000000 15.212079\nMg Fe Bi O\n8 8 8 40\ndirect\n0.545073 0.376151 0.565008 Mg\n0.045073 0.123849 0.565008 Mg\n0.045073 0.623849 0.934992 Mg\n0.954927 0.376151 0.065008 Mg\n0.454927 0.123849 0.065008 Mg\n0.954927 0.876151 0.434992 Mg\n0.454927 0.623849 0.434992 Mg\n0.545073 0.876151 0.934992 Mg\n0.027190 0.376436 0.436880 Fe\n0.472810 0.876436 0.563120 Fe\n0.972810 0.623564 0.563120 Fe\n0.527190 0.123564 0.436880 Fe\n0.972810 0.123564 0.936880 Fe\n0.027190 0.876436 0.063120 Fe\n0.472810 0.376436 0.936880 Fe\n0.527190 0.623564 0.063120 Fe\n0.008645 0.861312 0.751647 Bi\n0.991355 0.138688 0.248353 Bi\n0.491355 0.361312 0.248353 Bi\n0.991355 0.638688 0.251647 Bi\n0.508645 0.138688 0.748353 Bi\n0.508645 0.638688 0.751647 Bi\n0.491355 0.861312 0.251647 Bi\n0.008645 0.361312 0.748353 Bi\n0.834657 0.313560 0.325401 O\n0.236099 0.998025 0.976152 O\n0.263901 0.498025 0.023848 O\n0.329251 0.799791 0.831304 O\n0.170749 0.299791 0.168696 O\n0.834657 0.813560 0.174599 O\n0.170749 0.799791 0.331304 O\n0.665343 0.813560 0.674599 O\n0.236099 0.498025 0.523848 O\n0.165343 0.686440 0.674599 O\n0.665343 0.313560 0.825401 O\n0.794207 0.243541 0.491144 O\n0.736099 0.001975 0.523848 O\n0.670749 0.700209 0.331304 O\n0.236594 0.994312 0.156669 O\n0.736099 0.501975 0.976152 O\n0.165343 0.186440 0.825401 O\n0.829251 0.200209 0.668696 O\n0.294207 0.756459 0.008856 O\n0.263901 0.998025 0.476152 O\n0.205793 0.756459 0.508856 O\n0.763406 0.005688 0.843331 O\n0.670749 0.200209 0.168696 O\n0.736594 0.005688 0.343331 O\n0.205793 0.256459 0.991144 O\n0.294207 0.256459 0.491144 O\n0.763901 0.501975 0.476152 O\n0.763901 0.001975 0.023848 O\n0.736594 0.505688 0.156669 O\n0.705793 0.743541 0.508856 O\n0.705793 0.243541 0.991144 O\n0.794207 0.743541 0.008856 O\n0.763406 0.505688 0.656669 O\n0.829251 0.700209 0.831304 O\n0.329251 0.299791 0.668696 O\n0.236594 0.494312 0.343331 O\n0.263406 0.494312 0.843331 O\n0.334657 0.186440 0.325401 O\n0.263406 0.994312 0.656669 O\n0.334657 0.686440 0.174599 O\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "Bi-Fe-Mg-O",
"density": 6.287229724595619,
"density_atomic": 0.08205856819093972,
"volume": 779.9307422849524,
"volume_molar": 7.338832364205106,
"formula_full": "Mg8 Fe8 Bi8 O40",
"formula_reduced": "MgFeBiO5",
"formula_anonymous": "ABCD5",
"energy": -420.44262112,
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"updated_at": "2021-11-28T01:34:59.389000Z",
"spacegroup": 61
},
{
"id": "mp-1185870",
"created_at": "2022-09-04T14:40:17.365031Z",
"structure_string": "Mg1 Ge1 Pd2\n1.0\n0.000000 3.155203 3.155203\n3.155203 0.000000 3.155203\n3.155203 3.155203 0.000000\nMg Ge Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
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"elements": [
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"Pd"
],
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"density": 8.188372070958458,
"density_atomic": 0.0636719392141073,
"volume": 62.822022532553106,
"volume_molar": 9.458076562973162,
"formula_full": "Mg1 Ge1 Pd2",
"formula_reduced": "MgGePd2",
"formula_anonymous": "ABC2",
"energy": -18.91820159,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:51.824000Z",
"spacegroup": 225
},
{
"id": "mp-1074652",
"created_at": "2022-09-04T14:40:17.367161Z",
"structure_string": "Mg4 Si2\n1.0\n4.193237 0.000000 0.000000\n0.000000 4.193237 0.000000\n0.000000 0.000000 6.872002\nMg Si\n4 2\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.357904 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.642096 Mg\n0.500000 0.000000 0.745854 Si\n0.000000 0.500000 0.254146 Si\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.1079819145013854,
"density_atomic": 0.049655705274945464,
"volume": 120.83203665677046,
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"formula_full": "Mg4 Si2",
"formula_reduced": "Mg2Si",
"formula_anonymous": "AB2",
"energy": -17.49561097,
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"updated_at": "2021-11-28T01:34:51.603000Z",
"spacegroup": 129
},
{
"id": "mp-1043611",
"created_at": "2022-09-04T14:40:17.376149Z",
"structure_string": "Zn2 Fe8 O12\n1.0\n1.486300 -5.063060 0.000000\n1.486300 5.063060 0.000000\n0.000000 0.000000 15.396884\nZn Fe O\n2 8 12\ndirect\n0.347392 0.652608 0.750000 Zn\n0.652608 0.347392 0.250000 Zn\n0.134955 0.865045 0.046928 Fe\n0.600107 0.399893 0.636543 Fe\n0.865045 0.134955 0.953072 Fe\n0.399893 0.600107 0.363457 Fe\n0.134955 0.865045 0.453072 Fe\n0.865045 0.134955 0.546928 Fe\n0.399893 0.600107 0.136543 Fe\n0.600107 0.399893 0.863457 Fe\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.965100 0.034900 0.836791 O\n0.034900 0.965100 0.163209 O\n0.034900 0.965100 0.336791 O\n0.965100 0.034900 0.663209 O\n0.211942 0.788058 0.917213 O\n0.788058 0.211942 0.082787 O\n0.788058 0.211942 0.417213 O\n0.211942 0.788058 0.582787 O\n0.701894 0.298106 0.750000 O\n0.298106 0.701894 0.250000 O\n",
"nsites": 22,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-O-Zn",
"density": 5.514616208457646,
"density_atomic": 0.09493804744619895,
"volume": 231.7300659934819,
"volume_molar": 6.343232162440169,
"formula_full": "Zn2 Fe8 O12",
"formula_reduced": "Zn(Fe2O3)2",
"formula_anonymous": "AB4C6",
"energy": -163.23553599,
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"updated_at": "2021-11-28T01:34:52.708000Z",
"spacegroup": 63
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{
"id": "mp-1228308",
"created_at": "2022-09-04T14:40:17.377684Z",
"structure_string": "Ba2 Ta1 Co1 O6\n1.0\n0.000000 4.025548 4.025548\n4.025548 0.000000 4.025548\n4.025548 4.025548 0.000000\nBa Ta Co O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Co\n0.250776 0.250776 0.749224 O\n0.749224 0.749224 0.250776 O\n0.250776 0.749224 0.250776 O\n0.749224 0.250776 0.749224 O\n0.749224 0.250776 0.250776 O\n0.250776 0.749224 0.749224 O\n",
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"formula_full": "Ba2 Ta1 Co1 O6",
"formula_reduced": "Ba2TaCoO6",
"formula_anonymous": "ABC2D6",
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{
"id": "mp-1022711",
"created_at": "2022-09-04T14:40:17.378971Z",
"structure_string": "Mg12 Zr2 Fe2\n1.0\n4.932235 0.000000 0.000000\n0.000000 5.794174 0.000000\n0.000000 0.000000 11.229326\nMg Zr Fe\n12 2 2\ndirect\n0.500000 0.748778 0.926219 Mg\n0.500000 0.251222 0.926219 Mg\n0.000000 0.243867 0.582950 Mg\n0.000000 0.756133 0.582950 Mg\n0.000000 0.500000 0.829354 Mg\n0.000000 0.000000 0.806909 Mg\n0.500000 0.248778 0.426219 Mg\n0.500000 0.751222 0.426219 Mg\n0.000000 0.743867 0.082950 Mg\n0.000000 0.256133 0.082950 Mg\n0.000000 0.000000 0.329354 Mg\n0.000000 0.500000 0.306909 Mg\n0.500000 0.500000 0.677729 Zr\n0.500000 0.000000 0.177729 Zr\n0.500000 0.000000 0.667667 Fe\n0.500000 0.500000 0.167667 Fe\n",
"nsites": 16,
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"elements": [
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"density": 3.031153977082979,
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"volume": 320.91423645599826,
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"formula_full": "Mg12 Zr2 Fe2",
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"updated_at": "2021-11-28T01:34:49.876000Z",
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{
"id": "mp-694885",
"created_at": "2022-09-04T14:40:17.379072Z",
"structure_string": "Ca2 La2 Mn2 Nb2 O12\n1.0\n6.315592 0.000000 0.000000\n0.000000 6.032959 0.000000\n0.000000 6.031261 7.447610\nCa La Mn Nb O\n2 2 2 2 12\ndirect\n0.843023 0.191452 0.297764 Ca\n0.156977 0.191452 0.797764 Ca\n0.145157 0.685174 0.298449 La\n0.854843 0.685174 0.798449 La\n0.683561 0.441167 0.547364 Mn\n0.316439 0.441167 0.047364 Mn\n0.300470 0.990494 0.550493 Nb\n0.699530 0.990494 0.050493 Nb\n0.927989 0.205370 0.540153 O\n0.429237 0.857437 0.052900 O\n0.379065 0.324776 0.546133 O\n0.895567 0.717824 0.065532 O\n0.221726 0.283152 0.298758 O\n0.221459 0.803154 0.802453 O\n0.072011 0.205370 0.040153 O\n0.570763 0.857437 0.552900 O\n0.620935 0.324776 0.046133 O\n0.104433 0.717824 0.565532 O\n0.778274 0.283152 0.798758 O\n0.778541 0.803154 0.302453 O\n",
"nsites": 20,
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"elements": [
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"density": 4.948546554628487,
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"formula_full": "Ca2 La2 Mn2 Nb2 O12",
"formula_reduced": "CaLaMnNbO6",
"formula_anonymous": "ABCDE6",
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{
"id": "mp-1068239",
"created_at": "2022-09-04T14:40:17.380191Z",
"structure_string": "Sr1 Ge3 Pt1\n1.0\n-2.263395 2.263395 5.180118\n2.263395 -2.263395 5.180118\n2.263395 2.263395 -5.180118\nSr Ge Pt\n1 3 1\ndirect\n0.000432 0.000432 0.000000 Sr\n0.255111 0.755111 0.500000 Ge\n0.755111 0.255111 0.500000 Ge\n0.403768 0.403768 0.000000 Ge\n0.645577 0.645577 0.000000 Pt\n",
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"density": 7.831418179512769,
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"volume": 106.1500855429071,
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"formula_full": "Sr1 Ge3 Pt1",
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{
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"structure_string": "Cr3 As1\n1.0\n-1.735721 1.735721 4.090650\n1.735721 -1.735721 4.090650\n1.735721 1.735721 -4.090650\nCr As\n3 1\ndirect\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 As\n",
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{
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"created_at": "2022-09-04T14:40:17.382938Z",
"structure_string": "Na8 Ni4 H24 C16 N16 O12\n1.0\n7.298876 0.000000 0.000000\n0.982178 8.812727 0.000000\n0.686178 0.103317 15.134463\nNa Ni H C N O\n8 4 24 16 16 12\ndirect\n0.813467 0.924254 0.311088 Na\n0.186533 0.075746 0.688912 Na\n0.739718 0.568018 0.192814 Na\n0.260282 0.431982 0.807186 Na\n0.953509 0.757940 0.756777 Na\n0.046491 0.242060 0.243223 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750267 0.488395 0.517131 Ni\n0.249733 0.511605 0.482869 Ni\n0.745717 0.012173 0.986827 Ni\n0.254283 0.987827 0.013173 Ni\n0.430208 0.398846 0.187356 H\n0.569792 0.601154 0.812644 H\n0.591345 0.287192 0.148239 H\n0.408655 0.712808 0.851761 H\n0.958761 0.362901 0.065770 H\n0.041239 0.637099 0.934230 H\n0.083176 0.477977 0.098986 H\n0.916824 0.522023 0.901014 H\n0.469122 0.107508 0.309034 H\n0.530878 0.892492 0.690966 H\n0.599141 0.210424 0.352042 H\n0.400859 0.789576 0.647958 H\n0.136959 0.006076 0.384590 H\n0.863041 0.993924 0.615410 H\n0.999390 0.133904 0.423393 H\n0.000610 0.866096 0.576607 H\n0.075271 0.638448 0.272093 H\n0.924729 0.361552 0.727907 H\n0.061820 0.730456 0.185691 H\n0.938180 0.269544 0.814309 H\n0.484751 0.769300 0.317721 H\n0.515249 0.230700 0.682279 H\n0.487854 0.850406 0.227660 H\n0.512146 0.149594 0.772340 H\n0.770686 0.686867 0.482674 C\n0.229314 0.313133 0.517326 C\n0.739152 0.542909 0.635117 C\n0.260848 0.457091 0.364883 C\n0.767473 0.433562 0.399395 C\n0.232527 0.566438 0.600605 C\n0.723205 0.290308 0.550396 C\n0.276795 0.709692 0.449604 C\n0.712708 0.816634 0.023214 C\n0.287292 0.183366 0.976786 C\n0.691572 0.966253 0.872210 C\n0.308428 0.033747 0.127790 C\n0.776706 0.211024 0.955163 C\n0.223294 0.788976 0.044837 C\n0.802850 0.053303 0.101143 C\n0.197150 0.946697 0.898857 C\n0.777481 0.812776 0.459074 N\n0.222519 0.187224 0.540926 N\n0.736783 0.573375 0.710504 N\n0.263217 0.426625 0.289496 N\n0.783421 0.397896 0.324773 N\n0.216579 0.602104 0.675227 N\n0.702971 0.165432 0.572424 N\n0.297029 0.834568 0.427576 N\n0.690460 0.694084 0.048378 N\n0.309540 0.305916 0.951622 N\n0.659567 0.936087 0.799504 N\n0.340433 0.063913 0.200496 N\n0.796615 0.338097 0.937816 N\n0.203385 0.661903 0.062184 N\n0.838709 0.080818 0.173589 N\n0.161291 0.919182 0.826411 N\n0.535595 0.392153 0.143855 O\n0.464405 0.607847 0.856145 O\n0.994437 0.408174 0.119969 O\n0.005563 0.591826 0.880031 O\n0.557265 0.109498 0.356289 O\n0.442735 0.890502 0.643711 O\n0.032108 0.079448 0.368411 O\n0.967892 0.920552 0.631589 O\n0.992191 0.713078 0.240955 O\n0.007809 0.286922 0.759045 O\n0.562286 0.776702 0.263715 O\n0.437714 0.223298 0.736285 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ni",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-Ni-O",
"density": 1.7930067552212947,
"density_atomic": 0.08217820838557077,
"volume": 973.4940876862287,
"volume_molar": 7.328148031342814,
"formula_full": "Na8 Ni4 H24 C16 N16 O12",
"formula_reduced": "Na2NiH6C4N4O3",
"formula_anonymous": "AB2C3D4E4F6",
"energy": -503.14347401,
"energy_per_atom": -6.289293425125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.95947401,
"band_gap": 3.4164000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.397000Z",
"spacegroup": 2
},
{
"id": "mp-559207",
"created_at": "2022-09-04T14:40:17.387038Z",
"structure_string": "Rb8 Mn4 P16 O48\n1.0\n13.226183 0.000000 0.000000\n0.000000 7.965552 0.000000\n0.000000 5.568690 11.225037\nRb Mn P O\n8 4 16 48\ndirect\n0.865202 0.434396 0.658605 Rb\n0.882790 0.058620 0.363789 Rb\n0.117210 0.941380 0.636211 Rb\n0.617210 0.058620 0.863789 Rb\n0.365202 0.565604 0.841395 Rb\n0.382790 0.941380 0.136211 Rb\n0.134798 0.565604 0.341395 Rb\n0.634798 0.434396 0.158605 Rb\n0.350640 0.756586 0.484015 Mn\n0.149360 0.756586 0.984015 Mn\n0.850640 0.243414 0.015985 Mn\n0.649360 0.243414 0.515985 Mn\n0.168396 0.425844 0.662259 P\n0.590655 0.919879 0.412355 P\n0.431096 0.446021 0.373054 P\n0.685330 0.885215 0.202276 P\n0.931096 0.553979 0.126946 P\n0.090655 0.080121 0.087645 P\n0.314670 0.114785 0.797724 P\n0.568904 0.553979 0.626946 P\n0.068904 0.446021 0.873054 P\n0.814670 0.885215 0.702276 P\n0.409345 0.080121 0.587645 P\n0.668396 0.574156 0.837741 P\n0.831604 0.574156 0.337741 P\n0.909345 0.919879 0.912355 P\n0.185330 0.114785 0.297724 P\n0.331604 0.425844 0.162259 P\n0.283148 0.615199 0.092103 O\n0.520236 0.070448 0.615075 O\n0.753298 0.699324 0.232889 O\n0.077656 0.451292 0.742368 O\n0.849674 0.833408 0.836615 O\n0.422344 0.451292 0.242368 O\n0.020236 0.929552 0.884925 O\n0.783148 0.384801 0.407897 O\n0.577656 0.548708 0.757632 O\n0.645170 0.093543 0.400419 O\n0.354830 0.906457 0.599581 O\n0.922344 0.548708 0.257632 O\n0.639060 0.407292 0.623583 O\n0.384657 0.241441 0.455966 O\n0.042293 0.549115 0.105580 O\n0.457707 0.549115 0.605580 O\n0.479764 0.929552 0.384925 O\n0.248939 0.942234 0.840782 O\n0.150326 0.166592 0.163385 O\n0.746702 0.699324 0.732889 O\n0.099757 0.121472 0.373387 O\n0.751061 0.057766 0.159218 O\n0.376293 0.325809 0.097263 O\n0.139060 0.592708 0.876417 O\n0.400243 0.121472 0.873387 O\n0.253298 0.300676 0.267111 O\n0.216852 0.615199 0.592103 O\n0.599757 0.878528 0.126613 O\n0.900243 0.878528 0.626613 O\n0.360940 0.592708 0.376417 O\n0.854830 0.093543 0.900419 O\n0.623707 0.674191 0.902737 O\n0.860940 0.407292 0.123583 O\n0.748939 0.057766 0.659218 O\n0.251061 0.942234 0.340782 O\n0.542293 0.450885 0.394420 O\n0.979764 0.070448 0.115075 O\n0.246702 0.300676 0.767111 O\n0.145170 0.906457 0.099581 O\n0.650326 0.833408 0.336615 O\n0.349674 0.166592 0.663385 O\n0.876293 0.674191 0.402737 O\n0.716852 0.384801 0.907897 O\n0.957707 0.450885 0.894420 O\n0.123707 0.325809 0.597263 O\n0.884657 0.758559 0.044034 O\n0.615343 0.758559 0.544034 O\n0.115343 0.241441 0.955966 O\n",
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"elements": [
"Rb",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Rb",
"density": 3.042839437323201,
"density_atomic": 0.06426513239682555,
"volume": 1182.600846921372,
"volume_molar": 9.370774688231204,
"formula_full": "Rb8 Mn4 P16 O48",
"formula_reduced": "Rb2Mn(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -570.18676829,
"energy_per_atom": -7.5024574775,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -530.53876829,
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"updated_at": "2021-11-28T01:35:03.385000Z",
"spacegroup": 14
}
]
}