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{
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{
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"nsites": 12,
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"elements": [
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"formula_full": "Cu4 S8",
"formula_reduced": "CuS2",
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"updated_at": "2021-11-28T01:34:54.455000Z",
"spacegroup": 61
},
{
"id": "mp-865011",
"created_at": "2022-09-04T14:40:24.477862Z",
"structure_string": "Mn2 Nb1 Al1\n1.0\n0.000000 3.008959 3.008959\n3.008959 0.000000 3.008959\n3.008959 3.008959 0.000000\nMn Nb Al\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.499999 0.499999 0.499999 Mn\n0.750000 0.750000 0.750000 Nb\n0.250001 0.250001 0.250001 Al\n",
"nsites": 4,
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"formula_full": "Mn2 Nb1 Al1",
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"spacegroup": 225
},
{
"id": "mp-557112",
"created_at": "2022-09-04T14:40:24.479227Z",
"structure_string": "Li8 Ga6 Si6 I2 O24\n1.0\n8.741057 0.000000 0.000000\n0.000000 8.741057 0.000000\n0.000000 0.000000 8.741057\nLi Ga Si I O\n8 6 6 2 24\ndirect\n0.188981 0.811019 0.811019 Li\n0.811019 0.188981 0.811019 Li\n0.688981 0.311019 0.311019 Li\n0.188981 0.188981 0.188981 Li\n0.811019 0.811019 0.188981 Li\n0.688981 0.688981 0.688981 Li\n0.311019 0.311019 0.688981 Li\n0.311019 0.688981 0.311019 Li\n0.000000 0.750000 0.500000 Ga\n0.250000 0.500000 0.000000 Ga\n0.500000 0.000000 0.750000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.250000 0.500000 Ga\n0.750000 0.500000 0.000000 Ga\n0.000000 0.500000 0.250000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.000000 0.500000 0.750000 Si\n0.750000 0.000000 0.500000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 I\n0.130002 0.591310 0.851366 O\n0.091310 0.630002 0.351366 O\n0.408690 0.851366 0.869998 O\n0.408690 0.148634 0.130002 O\n0.148634 0.869998 0.591310 O\n0.591310 0.851366 0.130002 O\n0.351366 0.091310 0.630002 O\n0.908690 0.369998 0.351366 O\n0.591310 0.148634 0.869998 O\n0.369998 0.648634 0.091310 O\n0.351366 0.908690 0.369998 O\n0.091310 0.369998 0.648634 O\n0.869998 0.591310 0.148634 O\n0.648634 0.908690 0.630002 O\n0.908690 0.630002 0.648634 O\n0.869998 0.408690 0.851366 O\n0.630002 0.351366 0.091310 O\n0.648634 0.091310 0.369998 O\n0.851366 0.869998 0.408690 O\n0.369998 0.351366 0.908690 O\n0.148634 0.130002 0.408690 O\n0.130002 0.408690 0.148634 O\n0.630002 0.648634 0.908690 O\n0.851366 0.130002 0.591310 O\n",
"nsites": 46,
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"elements": [
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],
"chemical_system": "Ga-I-Li-O-Si",
"density": 3.182922668064786,
"density_atomic": 0.06887569194154942,
"volume": 667.8698783750497,
"volume_molar": 8.74349221073615,
"formula_full": "Li8 Ga6 Si6 I2 O24",
"formula_reduced": "Li4Ga3Si3IO12",
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"energy": -311.21939595,
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"updated_at": "2021-11-28T01:35:06.449000Z",
"spacegroup": 218
},
{
"id": "mp-1044947",
"created_at": "2022-09-04T14:40:24.529660Z",
"structure_string": "La2 Mg2 Cr2 Sb2 O12\n1.0\n5.698553 0.000000 0.000000\n0.000000 5.483686 0.000000\n0.000000 5.443299 7.962399\nLa Mg Cr Sb O\n2 2 2 2 12\ndirect\n0.302144 0.762459 0.249379 La\n0.697856 0.762459 0.749379 La\n0.803395 0.225061 0.252862 Mg\n0.196605 0.225061 0.752862 Mg\n0.244038 0.999385 0.501098 Cr\n0.755962 0.999385 0.001098 Cr\n0.245099 0.501218 0.998525 Sb\n0.754901 0.501218 0.498525 Sb\n0.817245 0.346302 0.751026 O\n0.037115 0.147540 0.060867 O\n0.034443 0.778329 0.434161 O\n0.567203 0.246223 0.066355 O\n0.560807 0.883239 0.438101 O\n0.284346 0.610240 0.747625 O\n0.182755 0.346302 0.251026 O\n0.962885 0.147540 0.560867 O\n0.965557 0.778329 0.934161 O\n0.432797 0.246223 0.566355 O\n0.439193 0.883239 0.938101 O\n0.715654 0.610240 0.247625 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Cr-La-Mg-O-Sb",
"density": 5.77894738013088,
"density_atomic": 0.08038016410458403,
"volume": 248.81760597026963,
"volume_molar": 7.4920732335959,
"formula_full": "La2 Mg2 Cr2 Sb2 O12",
"formula_reduced": "LaMgCrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -151.85558892999998,
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"updated_at": "2021-11-28T01:34:54.455000Z",
"spacegroup": 7
},
{
"id": "mp-1178030",
"created_at": "2022-09-04T14:40:24.826421Z",
"structure_string": "Li4 Cr6 Sb2 O16\n1.0\n-2.996220 5.189617 -0.000004\n-3.000313 -1.732243 9.810982\n3.086926 5.241985 0.034548\nLi Cr Sb O\n4 6 2 16\ndirect\n0.304180 0.565235 0.391511 Li\n0.804179 0.065227 0.391504 Li\n0.195680 0.934773 0.608499 Li\n0.695687 0.434767 0.608492 Li\n0.250242 0.750626 0.000171 Cr\n0.250410 0.249375 0.999831 Cr\n0.998729 0.499999 0.999999 Cr\n0.750258 0.250594 0.000150 Cr\n0.750412 0.749407 0.999845 Cr\n0.498763 0.000000 0.000002 Cr\n0.750248 0.749992 0.499974 Sb\n0.250230 0.250007 0.500022 Sb\n0.103398 0.632411 0.795394 O\n0.603412 0.132383 0.795367 O\n0.398777 0.867619 0.204637 O\n0.898794 0.367590 0.204606 O\n0.878127 0.858086 0.243665 O\n0.378141 0.358062 0.243639 O\n0.104716 0.631911 0.242192 O\n0.604707 0.131892 0.242196 O\n0.651410 0.631927 0.243943 O\n0.151404 0.131911 0.243955 O\n0.846900 0.868109 0.757804 O\n0.346910 0.368088 0.757805 O\n0.395362 0.868088 0.756045 O\n0.895356 0.368071 0.756051 O\n0.621778 0.641939 0.756362 O\n0.121790 0.141914 0.756336 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.4669603914489695,
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"volume": 311.98151540606443,
"volume_molar": 6.709987858190818,
"formula_full": "Li4 Cr6 Sb2 O16",
"formula_reduced": "Li2Cr3SbO8",
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"updated_at": "2021-11-28T01:34:56.705000Z",
"spacegroup": 166
},
{
"id": "mp-1208739",
"created_at": "2022-09-04T14:40:24.834788Z",
"structure_string": "Sr4 Al4 H4 O4 F16\n1.0\n10.549060 0.000000 0.000000\n0.000000 5.586893 0.000000\n0.000000 2.692592 8.254266\nSr Al H O F\n4 4 4 4 16\ndirect\n0.185115 0.863393 0.566395 Sr\n0.814885 0.136607 0.433605 Sr\n0.685115 0.136607 0.933605 Sr\n0.314885 0.863393 0.066395 Sr\n0.972674 0.823167 0.184257 Al\n0.027326 0.176833 0.815743 Al\n0.472674 0.176833 0.315743 Al\n0.527326 0.823167 0.684257 Al\n0.298944 0.405567 0.929238 H\n0.701056 0.594433 0.070762 H\n0.798944 0.594433 0.570762 H\n0.201056 0.405567 0.429238 H\n0.947084 0.878017 0.958850 O\n0.052916 0.121983 0.041150 O\n0.447084 0.121983 0.541150 O\n0.552916 0.878017 0.458850 O\n0.108075 0.465481 0.729600 F\n0.891925 0.534519 0.270400 F\n0.608075 0.534519 0.770400 F\n0.391925 0.465481 0.229600 F\n0.492745 0.894426 0.871386 F\n0.507255 0.105574 0.128614 F\n0.992745 0.105574 0.628614 F\n0.007255 0.894426 0.371386 F\n0.377535 0.664033 0.691784 F\n0.622465 0.335967 0.308216 F\n0.877535 0.335967 0.808216 F\n0.122465 0.664033 0.191784 F\n0.179595 0.998354 0.816655 F\n0.820405 0.001646 0.183345 F\n0.679595 0.001646 0.683345 F\n0.320405 0.998354 0.316655 F\n",
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"formula_full": "Sr4 Al4 H4 O4 F16",
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"spacegroup": 14
},
{
"id": "mp-1019575",
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"structure_string": "Ca16 Al24 S4 O64\n1.0\n9.254656 0.000000 0.000000\n0.000000 13.097275 0.000000\n0.000000 0.000000 13.266630\nCa Al S O\n16 24 4 64\ndirect\n0.651954 0.943181 0.249229 Ca\n0.651954 0.056819 0.750771 Ca\n0.151954 0.943181 0.750771 Ca\n0.151954 0.056819 0.249229 Ca\n0.792498 0.746619 0.935579 Ca\n0.792498 0.253381 0.064421 Ca\n0.292498 0.746619 0.064421 Ca\n0.292498 0.253381 0.935579 Ca\n0.739770 0.741704 0.524320 Ca\n0.739770 0.258296 0.475680 Ca\n0.239770 0.741704 0.475680 Ca\n0.239770 0.258296 0.524320 Ca\n0.718989 0.509120 0.254040 Ca\n0.718989 0.490880 0.745960 Ca\n0.218989 0.509120 0.745960 Ca\n0.218989 0.490880 0.254040 Ca\n0.728949 0.500000 0.500000 Al\n0.228949 0.500000 0.500000 Al\n0.745111 0.500000 0.000000 Al\n0.245111 0.500000 0.000000 Al\n0.724292 0.000000 0.000000 Al\n0.224292 0.000000 0.000000 Al\n0.699317 0.000000 0.500000 Al\n0.199317 0.000000 0.500000 Al\n0.491545 0.373163 0.120957 Al\n0.491545 0.626837 0.879043 Al\n0.991545 0.373163 0.879043 Al\n0.991545 0.626837 0.120957 Al\n0.452213 0.880281 0.630144 Al\n0.452213 0.119719 0.369856 Al\n0.952213 0.880281 0.369856 Al\n0.952213 0.119719 0.630144 Al\n0.477223 0.629614 0.631254 Al\n0.477223 0.370386 0.368746 Al\n0.977223 0.629614 0.368746 Al\n0.977223 0.370386 0.631254 Al\n0.472232 0.877616 0.878289 Al\n0.472232 0.122384 0.121711 Al\n0.972232 0.877616 0.121711 Al\n0.972232 0.122384 0.878289 Al\n0.470087 0.723114 0.265614 S\n0.470087 0.276886 0.734386 S\n0.970087 0.723114 0.734386 S\n0.970087 0.276886 0.265614 S\n0.110424 0.330250 0.265144 O\n0.110424 0.669750 0.734856 O\n0.610424 0.330250 0.734856 O\n0.610424 0.669750 0.265144 O\n0.978197 0.185213 0.196772 O\n0.978197 0.814787 0.803228 O\n0.478197 0.185213 0.803228 O\n0.478197 0.814787 0.196772 O\n0.936975 0.241950 0.369730 O\n0.936975 0.758050 0.630270 O\n0.436975 0.241950 0.630270 O\n0.436975 0.758050 0.369730 O\n0.851654 0.343057 0.225362 O\n0.851654 0.656943 0.774638 O\n0.351654 0.343057 0.774638 O\n0.351654 0.656943 0.225362 O\n0.943528 0.590233 0.244736 O\n0.943528 0.409767 0.755264 O\n0.443528 0.590233 0.755264 O\n0.443528 0.409767 0.244736 O\n0.638630 0.431511 0.405523 O\n0.638630 0.568489 0.594477 O\n0.138630 0.431511 0.594477 O\n0.138630 0.568489 0.405523 O\n0.644570 0.450556 0.100604 O\n0.644570 0.549444 0.899396 O\n0.144570 0.450556 0.899396 O\n0.144570 0.549444 0.100604 O\n0.017277 0.242918 0.604589 O\n0.017277 0.757082 0.395411 O\n0.517277 0.242918 0.395411 O\n0.517277 0.757082 0.604589 O\n0.321809 0.402931 0.436724 O\n0.321809 0.597069 0.563276 O\n0.821809 0.402931 0.563276 O\n0.821809 0.597069 0.436724 O\n0.295847 0.104633 0.446666 O\n0.295847 0.895367 0.553334 O\n0.795847 0.104633 0.553334 O\n0.795847 0.895367 0.446666 O\n0.048894 0.245312 0.896391 O\n0.048894 0.754688 0.103609 O\n0.548894 0.245312 0.103609 O\n0.548894 0.754688 0.896391 O\n0.327970 0.109013 0.034618 O\n0.327970 0.890987 0.965382 O\n0.827970 0.109013 0.965382 O\n0.827970 0.890987 0.034618 O\n0.344959 0.391875 0.039335 O\n0.344959 0.608125 0.960665 O\n0.844959 0.391875 0.960665 O\n0.844959 0.608125 0.039335 O\n0.897181 0.903560 0.243477 O\n0.897181 0.096440 0.756523 O\n0.397181 0.903560 0.756523 O\n0.397181 0.096440 0.243477 O\n0.620161 0.036596 0.107190 O\n0.620161 0.963404 0.892810 O\n0.120161 0.036596 0.892810 O\n0.120161 0.963404 0.107190 O\n0.598631 0.037571 0.392897 O\n0.598631 0.962429 0.607103 O\n0.098631 0.037571 0.607103 O\n0.098631 0.962429 0.392897 O\n",
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