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{
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"results": [
{
"id": "mp-1174406",
"created_at": "2022-09-04T14:39:16.210895Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n2.968590 0.000000 0.000000\n-1.235819 4.922410 0.000000\n-0.458107 -2.045001 9.853213\nLi Mn Co O\n5 2 1 8\ndirect\n0.747138 0.506977 0.129486 Li\n0.254439 0.512683 0.378245 Li\n0.772522 0.504202 0.613318 Li\n0.238164 0.487068 0.876825 Li\n0.981367 0.982111 0.499197 Li\n0.006495 0.005280 0.003588 Mn\n0.504865 0.995339 0.741068 Mn\n0.492396 0.004356 0.262102 Co\n0.361232 0.775658 0.072688 O\n0.852908 0.773686 0.306142 O\n0.373961 0.754212 0.576059 O\n0.919017 0.785692 0.812680 O\n0.136854 0.229565 0.185501 O\n0.618989 0.234128 0.417951 O\n0.088055 0.213937 0.694093 O\n0.651599 0.235106 0.931058 O\n",
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"spacegroup": 1
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{
"id": "mp-540356",
"created_at": "2022-09-04T14:40:56.754958Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n6.085825 8.519480 0.000000\n-6.085825 8.519480 0.000000\n0.000000 0.881105 5.149241\nLi Fe P O\n2 2 8 24\ndirect\n0.423650 0.423650 0.577047 Li\n0.576350 0.576350 0.422953 Li\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.215605 0.632190 0.176693 P\n0.058162 0.300780 0.534931 P\n0.699220 0.941838 0.465069 P\n0.367810 0.784395 0.823307 P\n0.784395 0.367810 0.823307 P\n0.300780 0.058162 0.534931 P\n0.632190 0.215605 0.176693 P\n0.941838 0.699220 0.465069 P\n0.089862 0.710589 0.373793 O\n0.335321 0.560569 0.321045 O\n0.167530 0.551728 0.012171 O\n0.289411 0.910138 0.626207 O\n0.145982 0.145982 0.608885 O\n0.448272 0.832470 0.987829 O\n0.764485 0.235515 0.000000 O\n0.668611 0.926689 0.754867 O\n0.331389 0.073311 0.245133 O\n0.854018 0.854018 0.391115 O\n0.910138 0.289411 0.626207 O\n0.073311 0.331389 0.245133 O\n0.664679 0.439431 0.678955 O\n0.926689 0.668611 0.754867 O\n0.907235 0.607443 0.304846 O\n0.439431 0.664679 0.678955 O\n0.092765 0.392557 0.695154 O\n0.832470 0.448272 0.987829 O\n0.551728 0.167530 0.012171 O\n0.392557 0.092765 0.695154 O\n0.710589 0.089862 0.373793 O\n0.560569 0.335321 0.321045 O\n0.235515 0.764485 0.000000 O\n0.607443 0.907235 0.304846 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.355258848718993,
"density_atomic": 0.06742124048825582,
"volume": 533.9563576595848,
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"formula_full": "Li2 Fe2 P8 O24",
"formula_reduced": "LiFe(PO3)4",
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"spacegroup": 12
},
{
"id": "mp-1176001",
"created_at": "2022-09-04T14:41:05.630492Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.981151 0.000000 0.000000\n0.139194 5.916217 0.000000\n1.868191 0.264232 9.635599\nLi Mn Co O\n9 2 5 16\ndirect\n0.251613 0.007200 0.254544 Li\n0.243224 0.253134 0.749056 Li\n0.245768 0.492049 0.257999 Li\n0.750110 0.247892 0.249671 Li\n0.754298 0.501403 0.745811 Li\n0.758655 0.751650 0.252371 Li\n0.247618 0.744221 0.747944 Li\n0.748850 0.004565 0.743720 Li\n0.000469 0.251692 0.498094 Li\n0.001780 0.999601 0.998492 Mn\n0.499005 0.003246 0.499442 Mn\n0.000134 0.499604 0.000962 Co\n0.998786 0.752426 0.501728 Co\n0.493780 0.493908 0.498607 Co\n0.499906 0.746652 0.000528 Co\n0.500547 0.251963 0.999639 Co\n0.141167 0.765245 0.117372 O\n0.133465 0.975439 0.607003 O\n0.136840 0.273372 0.117768 O\n0.639676 0.996298 0.113470 O\n0.594320 0.241659 0.608315 O\n0.643973 0.494287 0.114295 O\n0.138004 0.520036 0.608942 O\n0.641440 0.766767 0.614973 O\n0.392750 0.233860 0.380036 O\n0.357201 0.502447 0.886541 O\n0.370233 0.752063 0.393986 O\n0.865835 0.530855 0.398552 O\n0.861644 0.724701 0.884877 O\n0.864017 0.983382 0.391134 O\n0.362793 0.003861 0.884390 O\n0.862101 0.234522 0.879740 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.2280075541430495,
"density_atomic": 0.11269313434850876,
"volume": 283.95696139783024,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.93727939,
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"spacegroup": 1
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{
"id": "mp-1175936",
"created_at": "2022-09-04T14:39:46.470855Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.099906 0.000000 0.000000\n-1.704657 4.837413 0.000000\n-0.328375 -0.335189 11.633781\nLi Mn Co O\n9 2 5 16\ndirect\n0.003982 0.501803 0.125333 Li\n0.499854 0.496898 0.246249 Li\n0.006508 0.503972 0.370948 Li\n0.498828 0.498942 0.502785 Li\n0.000757 0.500552 0.626760 Li\n0.503654 0.502522 0.748367 Li\n0.992518 0.494827 0.877552 Li\n0.495214 0.501823 0.002353 Li\n0.498174 0.000859 0.124513 Li\n0.998532 0.995151 0.004158 Mn\n0.004208 0.003889 0.497306 Mn\n0.002778 0.009378 0.246044 Co\n0.504486 0.004134 0.365121 Co\n0.500917 0.000285 0.627717 Co\n0.993645 0.990426 0.750229 Co\n0.493617 0.993200 0.883634 Co\n0.234814 0.771042 0.998378 O\n0.783991 0.776031 0.126969 O\n0.244930 0.784840 0.255376 O\n0.776687 0.783231 0.366275 O\n0.256992 0.778467 0.502989 O\n0.750127 0.755843 0.631737 O\n0.261302 0.772992 0.753125 O\n0.758573 0.764344 0.882180 O\n0.773973 0.222865 0.251359 O\n0.252081 0.243736 0.360689 O\n0.746277 0.224237 0.495754 O\n0.232922 0.229085 0.624146 O\n0.736205 0.227362 0.746802 O\n0.222626 0.219255 0.884345 O\n0.750747 0.219934 0.994547 O\n0.220078 0.228075 0.126257 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.183040330516648,
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"volume": 287.00946751169613,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -208.37891431,
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"updated_at": "2021-11-28T01:34:42.552000Z",
"spacegroup": 1
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{
"id": "mp-1105335",
"created_at": "2022-09-04T14:39:32.159801Z",
"structure_string": "K2 Y2 Mn2 W2 O12\n1.0\n5.549377 0.000000 -0.067367\n0.000000 5.730434 0.000000\n0.004834 0.000000 8.297493\nK Y Mn W O\n2 2 2 2 12\ndirect\n0.245563 0.748556 0.003614 K\n0.754437 0.248556 0.996386 K\n0.258310 0.837092 0.501851 Y\n0.741690 0.337092 0.498149 Y\n0.748865 0.780563 0.251598 Mn\n0.251135 0.280563 0.748402 Mn\n0.765352 0.769634 0.744351 W\n0.234648 0.269634 0.255649 W\n0.564892 0.042488 0.677227 O\n0.435108 0.542488 0.322773 O\n0.526069 0.077014 0.324792 O\n0.473931 0.577014 0.675208 O\n0.944636 0.446409 0.247406 O\n0.055364 0.946409 0.752594 O\n0.925745 0.470994 0.756356 O\n0.074255 0.970994 0.243644 O\n0.856293 0.730128 0.503731 O\n0.143707 0.230128 0.496269 O\n0.710183 0.780511 0.966668 O\n0.289817 0.280511 0.033332 O\n",
"nsites": 20,
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],
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"density": 5.824660882909606,
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"volume": 263.86495338759977,
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"formula_full": "K2 Y2 Mn2 W2 O12",
"formula_reduced": "KYMnWO6",
"formula_anonymous": "ABCDE6",
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{
"id": "mp-556850",
"created_at": "2022-09-04T14:40:54.359247Z",
"structure_string": "Ba2 Mn2 F8\n1.0\n2.140532 -7.725842 0.000000\n2.140532 7.725842 0.000000\n0.000000 0.000000 6.098061\nBa Mn F\n2 2 8\ndirect\n0.157654 0.842346 0.053523 Ba\n0.842346 0.157654 0.553523 Ba\n0.583551 0.416449 0.502676 Mn\n0.416449 0.583551 0.002676 Mn\n0.081343 0.918657 0.475997 F\n0.918657 0.081343 0.975997 F\n0.537647 0.462353 0.158838 F\n0.462353 0.537647 0.658838 F\n0.298973 0.701027 0.808341 F\n0.701027 0.298973 0.308341 F\n0.335497 0.664503 0.281024 F\n0.664503 0.335497 0.781024 F\n",
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{
"id": "mp-643706",
"created_at": "2022-09-04T14:42:41.963805Z",
"structure_string": "Cs6 Mn2 H10\n1.0\n-4.220438 4.220438 6.318878\n4.220438 -4.220438 6.318878\n4.220438 4.220438 -6.318878\nCs Mn H\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.183376 0.683376 0.866751 Cs\n0.816624 0.316624 0.133249 Cs\n0.683376 0.816624 0.500000 Cs\n0.316624 0.183376 0.500000 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.453286 0.953286 0.738498 H\n0.214788 0.714788 0.261502 H\n0.953286 0.214788 0.500000 H\n0.714788 0.453286 0.500000 H\n0.546714 0.046714 0.261502 H\n0.785212 0.285212 0.738498 H\n0.046714 0.785212 0.500000 H\n0.285212 0.546714 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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"formula_full": "Cs6 Mn2 H10",
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{
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"structure_string": "K1 Eu1 W4 O12\n1.0\n0.000000 -3.917560 -3.966135\n0.000000 -3.917560 3.966135\n-7.865504 0.000000 0.000000\nK Eu W O\n1 1 4 12\ndirect\n0.018482 0.981518 0.500000 K\n0.485629 0.514371 0.000000 Eu\n0.500732 0.000984 0.252650 W\n0.500732 0.000984 0.747350 W\n-0.000984 0.499268 0.747350 W\n-0.000984 0.499268 0.252650 W\n0.219347 0.218289 0.243426 O\n0.781711 0.780653 0.243426 O\n0.781711 0.780653 0.756574 O\n0.219347 0.218289 0.756574 O\n0.292453 0.707547 0.279711 O\n0.710026 0.289974 0.211715 O\n0.710026 0.289974 0.788285 O\n0.292453 0.707547 0.720289 O\n0.463974 0.957574 0.000000 O\n0.535614 0.043795 0.500000 O\n0.042426 0.536026 -0.000000 O\n0.956205 0.464386 0.500000 O\n",
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"formula_full": "K1 Eu1 W4 O12",
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{
"id": "mp-1200394",
"created_at": "2022-09-04T14:42:26.085607Z",
"structure_string": "Fe2 P6 H12 O12\n1.0\n4.673017 -5.800136 0.000000\n4.673017 5.800136 0.000000\n-2.526096 0.000000 7.006962\nFe P H O\n2 6 12 12\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.428905 0.257959 0.047765 P\n0.257959 0.047765 0.428905 P\n0.047765 0.428905 0.257959 P\n0.571095 0.742041 0.952235 P\n0.742041 0.952235 0.571095 P\n0.952235 0.571095 0.742041 P\n0.565561 0.230250 0.946521 H\n0.230250 0.946521 0.565561 H\n0.946521 0.565561 0.230250 H\n0.434439 0.769750 0.053479 H\n0.769750 0.053479 0.434439 H\n0.053479 0.434439 0.769750 H\n0.337856 0.384043 0.970821 H\n0.384043 0.970821 0.337856 H\n0.970821 0.337856 0.384043 H\n0.662144 0.615957 0.029179 H\n0.615957 0.029179 0.662144 H\n0.029179 0.662144 0.615957 H\n0.281080 0.066389 0.005593 O\n0.066389 0.005593 0.281080 O\n0.005593 0.281080 0.066389 O\n0.718920 0.933611 0.994407 O\n0.933611 0.994407 0.718920 O\n0.994407 0.718920 0.933611 O\n0.540698 0.352088 0.256355 O\n0.352088 0.256355 0.540698 O\n0.256355 0.540698 0.352088 O\n0.459302 0.647912 0.743645 O\n0.647912 0.743645 0.459302 O\n0.743645 0.459302 0.647912 O\n",
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"formula_full": "Fe2 P6 H12 O12",
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{
"id": "mp-20230",
"created_at": "2022-09-04T14:42:00.481495Z",
"structure_string": "Pu2 O2 F2\n1.0\n3.966866 0.000000 0.000000\n0.000000 3.966866 0.000000\n0.000000 0.000000 5.734420\nPu O F\n2 2 2\ndirect\n0.500000 0.000000 0.710589 Pu\n0.000000 0.500000 0.289411 Pu\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-O-Pu",
"density": 10.268223613017769,
"density_atomic": 0.06649158588154598,
"volume": 90.23698142331773,
"volume_molar": 9.056996731478742,
"formula_full": "Pu2 O2 F2",
"formula_reduced": "PuOF",
"formula_anonymous": "ABC",
"energy": -64.75963229,
"energy_per_atom": -10.793272048333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.46163229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.971000Z",
"spacegroup": 129
},
{
"id": "mp-757169",
"created_at": "2022-09-04T14:42:43.063361Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n4.835558 5.307483 0.000000\n-4.835558 5.307483 0.000000\n0.000000 2.298861 4.897335\nLi Mn Si O\n4 2 4 12\ndirect\n0.845488 0.485485 0.109854 Li\n0.804250 0.195750 0.000000 Li\n0.514515 0.154512 0.890146 Li\n0.212223 0.787777 0.500000 Li\n0.896220 0.103780 0.500000 Mn\n0.130300 0.869700 0.000000 Mn\n0.792094 0.618072 0.551872 Si\n0.611651 0.791703 0.051344 Si\n0.381928 0.207906 0.448128 Si\n0.208297 0.388349 0.948656 Si\n0.962147 0.789473 0.410818 O\n0.850307 0.388312 0.616102 O\n0.760636 0.978721 0.909303 O\n0.661581 0.651630 0.331492 O\n0.611688 0.149693 0.383898 O\n0.664480 0.644742 0.855111 O\n0.348370 0.338419 0.668508 O\n0.389384 0.871973 0.108113 O\n0.355258 0.335520 0.144889 O\n0.210527 0.037853 0.589182 O\n0.128027 0.610616 0.891887 O\n0.021279 0.239364 0.090697 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.9195887187155845,
"density_atomic": 0.08751805630694653,
"volume": 251.37669788781406,
"volume_molar": 6.881026629383687,
"formula_full": "Li4 Mn2 Si4 O12",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -167.80760575000002,
"energy_per_atom": -7.627618443181819,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.22760575,
"band_gap": 3.1693,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:56.272000Z",
"spacegroup": 5
},
{
"id": "mp-1284801",
"created_at": "2022-09-04T14:40:22.353460Z",
"structure_string": "Li6 V8 O16\n1.0\n1.692294 4.841053 2.968594\n-1.693937 -4.799413 8.838159\n3.642483 -4.922436 -0.017692\nLi V O\n6 8 16\ndirect\n0.501650 0.999553 0.500653 Li\n0.998404 0.500422 0.499342 Li\n0.285196 0.068614 0.069380 Li\n0.782491 0.568157 0.067056 Li\n0.214467 0.431388 0.930599 Li\n0.717829 0.931848 0.932985 Li\n0.749775 0.250042 0.499691 V\n0.249857 0.750029 0.499794 V\n0.250203 0.249971 0.500109 V\n0.750105 0.750016 0.500124 V\n0.003352 0.998785 0.502363 V\n0.496653 0.501204 0.497652 V\n0.250196 0.749944 0.000068 V\n0.749813 0.250035 0.000000 V\n0.105948 0.124872 0.702417 O\n0.601779 0.625273 0.700857 O\n0.393884 0.375168 0.297503 O\n0.898116 0.874736 0.299195 O\n0.650749 0.122200 0.274745 O\n0.145794 0.623821 0.262948 O\n0.882486 0.361288 0.263640 O\n0.383650 0.862161 0.269165 O\n0.109641 0.122336 0.260936 O\n0.611854 0.624421 0.260804 O\n0.617582 0.138714 0.736407 O\n0.116431 0.637848 0.730846 O\n0.390317 0.377663 0.739145 O\n0.888377 0.875517 0.739403 O\n0.849109 0.377776 0.725215 O\n0.354293 0.876200 0.736959 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.8251791423413835,
"density_atomic": 0.09800113236224095,
"volume": 306.1189118622752,
"volume_molar": 6.144970588442184,
"formula_full": "Li6 V8 O16",
"formula_reduced": "Li3V4O8",
"formula_anonymous": "A3B4C8",
"energy": -237.26555209,
"energy_per_atom": -7.908851736333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.67355209,
"band_gap": 1.1042999999999998,
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"is_magnetic": true,
"total_magnetization": 9.9991875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.871000Z",
"spacegroup": 12
}
]
}