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{
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{
"id": "mp-760043",
"created_at": "2022-09-04T14:39:12.292004Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.302488 0.000000 0.000000\n-2.558928 6.968931 0.000000\n-1.466096 -3.446240 9.751646\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.434819 0.844681 0.783148 Li\n0.565181 0.155319 0.216852 Li\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.998883 0.993232 0.253493 Fe\n0.001117 0.006768 0.746507 Fe\n0.130776 0.775790 0.976612 P\n0.126061 0.769588 0.475283 P\n0.869224 0.224210 0.023388 P\n0.873939 0.230412 0.524717 P\n0.286804 0.346941 0.247395 H\n0.713196 0.653059 0.752605 H\n0.307820 0.343537 0.745168 H\n0.692180 0.656463 0.254832 H\n0.830157 0.071995 0.597545 O\n0.181094 0.376986 0.071075 O\n0.691133 0.351286 0.564007 O\n0.778402 0.106889 0.868979 O\n0.221598 0.893111 0.131021 O\n0.669565 0.717279 0.685445 O\n0.330435 0.282721 0.314555 O\n0.169843 0.928005 0.402455 O\n0.818906 0.623014 0.928925 O\n0.682640 0.340995 0.065993 O\n0.308867 0.648714 0.435993 O\n0.187787 0.382175 0.577794 O\n0.826145 0.077649 0.106937 O\n0.683279 0.713062 0.179095 O\n0.316721 0.286938 0.820905 O\n0.795569 0.130769 0.367962 O\n0.204431 0.869231 0.632038 O\n0.317360 0.659005 0.934007 O\n0.812213 0.617825 0.422206 O\n0.173855 0.922351 0.893063 O\n",
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],
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"updated_at": "2021-11-28T01:34:25.493000Z",
"spacegroup": 2
},
{
"id": "mp-780891",
"created_at": "2022-09-04T14:39:12.530752Z",
"structure_string": "Fe8 O14 F2\n1.0\n4.630697 5.508490 0.000000\n-4.630697 5.508490 0.000000\n0.000000 2.247525 5.040723\nFe O F\n8 14 2\ndirect\n0.759281 0.001275 0.496277 Fe\n0.002083 0.241739 0.985803 Fe\n0.742605 0.503684 0.520259 Fe\n0.241739 0.002083 0.485803 Fe\n0.500179 0.250012 0.999815 Fe\n0.001275 0.759281 0.996277 Fe\n0.250012 0.500179 0.499815 Fe\n0.503684 0.742605 0.020259 Fe\n0.825542 0.768038 0.346624 O\n0.768038 0.825542 0.846624 O\n0.735010 0.172744 0.148540 O\n0.980165 0.425138 0.652776 O\n0.670966 0.229569 0.659123 O\n0.425138 0.980165 0.152776 O\n0.085946 0.022287 0.828839 O\n0.570912 0.518330 0.864872 O\n0.329531 0.265229 0.344601 O\n0.022287 0.085946 0.328839 O\n0.518330 0.570912 0.364872 O\n0.265229 0.329531 0.844601 O\n0.229569 0.670966 0.159123 O\n0.172744 0.735010 0.648540 O\n0.477572 0.922164 0.652471 F\n0.922164 0.477572 0.152471 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.576562888031863,
"density_atomic": 0.09332746797945607,
"volume": 257.15901780688034,
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"formula_full": "Fe8 O14 F2",
"formula_reduced": "Fe4O7F",
"formula_anonymous": "AB4C7",
"energy": -175.78638887,
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"updated_at": "2021-11-28T01:34:35.359000Z",
"spacegroup": 9
},
{
"id": "mp-777685",
"created_at": "2022-09-04T14:39:12.293366Z",
"structure_string": "Ti3 Fe2 Cu1 P6 O24\n1.0\n7.342347 -4.341237 0.000000\n7.342347 4.341237 0.000000\n4.775546 0.000000 7.067570\nTi Fe Cu P O\n3 2 1 6 24\ndirect\n0.857797 0.857797 0.857797 Ti\n0.644686 0.644686 0.644686 Ti\n0.354826 0.354826 0.354826 Ti\n0.003693 0.003693 0.003693 Fe\n0.501166 0.501166 0.501166 Fe\n0.145156 0.145156 0.145156 Cu\n0.954405 0.247938 0.542546 P\n0.542546 0.954405 0.247938 P\n0.749377 0.456702 0.044395 P\n0.456702 0.044395 0.749377 P\n0.044395 0.749377 0.456702 P\n0.247938 0.542546 0.954405 P\n0.885903 0.673335 0.512800 O\n0.673335 0.512800 0.885903 O\n0.942214 0.090191 0.742102 O\n0.512800 0.885903 0.673335 O\n0.981528 0.186312 0.391787 O\n0.759464 0.411269 0.567705 O\n0.742102 0.942214 0.090191 O\n0.567705 0.759464 0.411269 O\n0.814702 0.620063 0.998055 O\n0.411269 0.567705 0.759464 O\n0.903117 0.264367 0.051322 O\n0.620063 0.998055 0.814702 O\n0.391787 0.981528 0.186312 O\n0.090191 0.742102 0.942214 O\n0.586505 0.447623 0.238641 O\n0.186312 0.391787 0.981528 O\n0.447623 0.238641 0.586505 O\n0.264367 0.051322 0.903117 O\n0.238641 0.586505 0.447623 O\n0.998055 0.814702 0.620063 O\n0.496066 0.119926 0.312317 O\n0.051322 0.903117 0.264367 O\n0.312317 0.496066 0.119926 O\n0.119926 0.312317 0.496066 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Cu-Fe-O-P-Ti",
"density": 3.2752069119111438,
"density_atomic": 0.07990132573181541,
"volume": 450.55572820946804,
"volume_molar": 7.536972265282554,
"formula_full": "Ti3 Fe2 Cu1 P6 O24",
"formula_reduced": "Ti3Fe2Cu(PO4)6",
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"energy": -292.89172099,
"energy_per_atom": -8.135881138611111,
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"updated_at": "2021-11-28T01:34:40.860000Z",
"spacegroup": 146
},
{
"id": "mp-773083",
"created_at": "2022-09-04T14:39:12.295716Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.790957 0.000000 0.000000\n4.874754 8.534826 0.000000\n0.106322 0.020195 14.079509\nLi V P O\n10 6 16 58\ndirect\n0.904151 0.768832 0.439762 Li\n0.314492 0.914105 0.435282 Li\n0.662784 0.675616 0.111754 Li\n0.318016 0.768546 0.943615 Li\n0.909774 0.320819 0.939235 Li\n0.223005 0.688025 0.556308 Li\n0.768773 0.324419 0.438562 Li\n0.323324 0.328572 0.892937 Li\n0.681279 0.090954 0.561497 Li\n0.973587 0.975861 0.003750 Li\n0.436861 0.568397 0.750991 V\n0.569184 0.430271 0.248000 V\n0.004473 0.565295 0.246430 V\n0.002035 0.432953 0.749248 V\n0.570463 0.996840 0.754100 V\n0.429573 0.004116 0.248254 V\n0.779078 0.911684 0.158829 P\n0.913948 0.766196 0.659371 P\n0.319708 0.915010 0.656182 P\n0.670876 0.663074 0.872948 P\n0.665797 0.666648 0.370537 P\n0.318321 0.773066 0.158111 P\n0.232095 0.679428 0.340269 P\n0.912823 0.315377 0.154514 P\n0.088455 0.689444 0.843068 P\n0.771360 0.317091 0.656428 P\n0.686923 0.224662 0.839794 P\n0.336355 0.335954 0.630700 P\n0.334888 0.333222 0.128546 P\n0.682586 0.084651 0.342541 P\n0.082477 0.230621 0.338940 P\n0.223287 0.085284 0.840421 P\n0.754150 0.998438 0.433647 O\n0.751831 0.917983 0.663107 O\n0.008309 0.791818 0.925061 O\n0.919438 0.738982 0.167646 O\n0.627952 0.899298 0.166107 O\n0.671635 0.807227 0.831493 O\n0.477499 0.907504 0.680019 O\n0.221769 0.985926 0.919842 O\n0.342588 0.916952 0.167340 O\n0.815992 0.667150 0.325734 O\n0.895135 0.622625 0.679140 O\n0.514357 0.815008 0.332456 O\n0.660258 0.657375 0.979041 O\n0.674445 0.663915 0.476355 O\n0.518225 0.663684 0.831122 O\n0.899056 0.480319 0.170228 O\n0.818975 0.510579 0.835677 O\n0.341823 0.744807 0.665565 O\n0.210330 0.787774 0.249314 O\n0.237180 0.761001 0.428958 O\n0.234801 0.777609 0.069417 O\n0.483006 0.627107 0.171444 O\n0.668671 0.515347 0.331339 O\n0.264017 0.656822 0.838243 O\n0.619010 0.476386 0.681462 O\n0.912330 0.340610 0.661896 O\n0.014692 0.782019 0.744350 O\n0.999128 0.753455 0.567456 O\n0.986962 0.240634 0.423053 O\n0.082714 0.660946 0.339959 O\n0.381375 0.521858 0.323875 O\n0.743080 0.343025 0.164106 O\n0.336766 0.486051 0.676619 O\n0.523244 0.377779 0.829513 O\n0.784268 0.220614 0.921125 O\n0.748263 0.251868 0.565956 O\n0.782912 0.202618 0.741855 O\n0.664811 0.249613 0.340480 O\n0.181741 0.482937 0.173734 O\n0.098225 0.527449 0.836439 O\n0.477418 0.338506 0.169813 O\n0.325613 0.344755 0.022958 O\n0.326628 0.355309 0.526033 O\n0.486071 0.186502 0.666534 O\n0.090646 0.382808 0.319487 O\n0.188196 0.340013 0.679467 O\n0.652138 0.087421 0.838112 O\n0.797180 0.990529 0.255769 O\n0.799765 0.992656 0.076364 O\n0.524225 0.093530 0.321182 O\n0.330713 0.190265 0.170029 O\n0.371569 0.103710 0.830619 O\n0.080186 0.252602 0.841729 O\n0.989345 0.239583 0.063441 O\n0.006901 0.206186 0.242467 O\n0.250273 0.087134 0.340063 O\n0.254081 0.982214 0.562374 O\n0.202875 0.012301 0.740788 O\n",
"nsites": 90,
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"elements": [
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"O"
],
"chemical_system": "Li-O-P-V",
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"density_atomic": 0.07649537621565307,
"volume": 1176.5417003280718,
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"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.58589169,
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"updated_at": "2021-11-28T01:34:33.221000Z",
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},
{
"id": "mp-752667",
"created_at": "2022-09-04T14:39:12.301098Z",
"structure_string": "Li6 Nb1 Fe5 O12\n1.0\n4.518119 2.600631 0.000000\n-4.518119 2.600631 0.000000\n0.000000 1.494683 10.201179\nLi Nb Fe O\n6 1 5 12\ndirect\n0.297396 0.946694 0.247114 Li\n0.043004 0.700128 0.757719 Li\n0.385611 0.385611 0.747922 Li\n0.617509 0.617509 0.242492 Li\n0.946694 0.297396 0.247114 Li\n0.700128 0.043004 0.757719 Li\n0.021820 0.021820 0.000998 Nb\n0.661415 0.330357 0.999860 Fe\n0.500214 0.500214 0.497141 Fe\n0.330357 0.661415 0.999860 Fe\n0.832607 0.164266 0.501013 Fe\n0.164266 0.832607 0.501013 Fe\n0.657483 0.980081 0.114317 O\n0.030204 0.343980 0.877495 O\n0.537293 0.200277 0.387430 O\n0.133089 0.133089 0.609086 O\n0.796718 0.464145 0.612690 O\n0.283825 0.283825 0.125600 O\n0.705705 0.705705 0.891818 O\n0.200277 0.537293 0.387430 O\n0.866634 0.866634 0.389481 O\n0.464145 0.796718 0.612690 O\n0.980081 0.657483 0.114317 O\n0.343980 0.030204 0.877495 O\n",
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],
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"volume": 239.72689720148105,
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"formula_full": "Li6 Nb1 Fe5 O12",
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"energy": -172.72893272,
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{
"id": "mp-1191530",
"created_at": "2022-09-04T14:39:12.303640Z",
"structure_string": "Er6 Ga2 Co2 S14\n1.0\n4.739141 -8.208433 0.000000\n4.739141 8.208433 0.000000\n0.000000 0.000000 6.121435\nEr Ga Co S\n6 2 2 14\ndirect\n0.844955 0.626525 0.177545 Er\n0.781570 0.155045 0.177545 Er\n0.373475 0.218430 0.177545 Er\n0.155045 0.373475 0.677545 Er\n0.218430 0.844955 0.677545 Er\n0.626525 0.781570 0.677545 Er\n0.333333 0.666667 0.105622 Ga\n0.666667 0.333333 0.605622 Ga\n0.000000 0.000000 0.511004 Co\n0.000000 0.000000 0.011004 Co\n0.566079 0.481743 0.445490 S\n0.915664 0.433921 0.445490 S\n0.518257 0.084336 0.445490 S\n0.433921 0.518257 0.945490 S\n0.084336 0.566079 0.945490 S\n0.481743 0.915664 0.945490 S\n0.333333 0.666667 0.473794 S\n0.666667 0.333333 0.973794 S\n0.128274 0.902650 0.268115 S\n0.774376 0.871726 0.268115 S\n0.097350 0.225624 0.268115 S\n0.871726 0.097350 0.768115 S\n0.225624 0.128274 0.768115 S\n0.902650 0.774376 0.768115 S\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Er-Ga-S",
"density": 5.961359151339172,
"density_atomic": 0.050392756600437044,
"volume": 476.25892328723796,
"volume_molar": 11.950409476007454,
"formula_full": "Er6 Ga2 Co2 S14",
"formula_reduced": "Er3GaCoS7",
"formula_anonymous": "ABC3D7",
"energy": -147.38904766,
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"updated_at": "2021-11-28T01:34:42.823000Z",
"spacegroup": 173
},
{
"id": "mp-20320",
"created_at": "2022-09-04T14:39:12.305073Z",
"structure_string": "In4 Te4\n1.0\n-4.313717 4.313717 3.613359\n4.313717 -4.313717 3.613359\n4.313717 4.313717 -3.613359\nIn Te\n4 4\ndirect\n0.750000 0.750000 0.000000 In\n0.250000 0.250000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.682042 0.182042 0.864084 Te\n0.182042 0.317958 0.500000 Te\n0.817958 0.682042 0.500000 Te\n0.317958 0.817958 0.135916 Te\n",
"nsites": 8,
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"elements": [
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],
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"formula_full": "In4 Te4",
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"energy": -27.48304471,
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},
{
"id": "mp-765998",
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