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{
"id": "mp-1246550",
"created_at": "2022-09-04T14:44:10.732510Z",
"structure_string": "Mg2 Sc2 Mn2 S8\n1.0\n6.506244 -0.000453 3.756517\n2.215521 6.038577 3.674771\n0.060139 -0.057572 7.408881\nMg Sc Mn S\n2 2 2 8\ndirect\n0.874928 0.874950 0.875132 Mg\n0.125055 0.125005 0.124900 Mg\n0.499933 0.500197 0.499900 Sc\n0.999998 0.499894 0.499960 Sc\n0.500157 0.499901 0.999998 Mn\n0.500035 0.000071 0.500085 Mn\n0.725359 0.747613 0.747670 S\n0.265804 0.247592 0.720747 S\n0.265965 0.720552 0.247418 S\n0.720783 0.252403 0.252347 S\n0.733974 0.279393 0.752530 S\n0.279273 0.747562 0.747633 S\n0.274644 0.252365 0.252322 S\n0.734095 0.752497 0.279359 S\n",
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{
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"structure_string": "Na2 Li2 Ho4 F16\n1.0\n4.158454 -5.242815 0.000000\n4.158454 5.242815 0.000000\n0.000000 0.000000 7.040261\nNa Li Ho F\n2 2 4 16\ndirect\n0.656568 0.656568 0.250000 Na\n0.343432 0.343432 0.750000 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.075898 0.449904 0.250000 Ho\n0.924102 0.550096 0.750000 Ho\n0.449904 0.075898 0.250000 Ho\n0.550096 0.924102 0.750000 Ho\n0.086264 0.086264 0.250000 F\n0.913736 0.913736 0.750000 F\n0.933865 0.659575 0.051227 F\n0.066135 0.340425 0.948773 F\n0.659575 0.933865 0.448773 F\n0.340425 0.066135 0.551227 F\n0.390544 0.390544 0.250000 F\n0.609456 0.609456 0.750000 F\n0.745975 0.305299 0.250000 F\n0.254025 0.694701 0.750000 F\n0.305299 0.745975 0.250000 F\n0.694701 0.254025 0.750000 F\n0.066135 0.340425 0.551227 F\n0.933865 0.659575 0.448773 F\n0.340425 0.066135 0.948773 F\n0.659575 0.933865 0.051227 F\n",
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],
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"density": 5.536637043651176,
"density_atomic": 0.07818006931822329,
"volume": 306.98361115939497,
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"formula_full": "Na2 Li2 Ho4 F16",
"formula_reduced": "NaLiHo2F8",
"formula_anonymous": "ABC2D8",
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"updated_at": "2021-11-28T01:36:33.791000Z",
"spacegroup": 63
},
{
"id": "mp-768472",
"created_at": "2022-09-04T14:44:10.578063Z",
"structure_string": "Mn8 S12 O48\n1.0\n8.597270 0.000000 0.000000\n0.000000 8.558213 0.000000\n0.000000 8.137450 11.768445\nMn S O\n8 12 48\ndirect\n0.969757 0.365878 0.887645 Mn\n0.469757 0.634122 0.612355 Mn\n0.031764 0.866626 0.384401 Mn\n0.531764 0.133374 0.115599 Mn\n0.468236 0.866626 0.884401 Mn\n0.968236 0.133374 0.615599 Mn\n0.530243 0.365878 0.387645 Mn\n0.030243 0.634122 0.112355 Mn\n0.754339 0.555864 0.491434 S\n0.622685 0.262132 0.850293 S\n0.882761 0.974132 0.144731 S\n0.122685 0.737868 0.649707 S\n0.382761 0.025868 0.355269 S\n0.254339 0.444136 0.008566 S\n0.745661 0.555864 0.991434 S\n0.617239 0.974132 0.644731 S\n0.877315 0.262132 0.350293 S\n0.117239 0.025868 0.855269 S\n0.377315 0.737868 0.149707 S\n0.245661 0.444136 0.508566 S\n0.132212 0.596559 0.446800 O\n0.117764 0.144417 0.899235 O\n0.322450 0.443531 0.600723 O\n0.417504 0.860072 0.187119 O\n0.641316 0.525761 0.580389 O\n0.796576 0.291922 0.833456 O\n0.588676 0.160397 0.973650 O\n0.991735 0.883909 0.243675 O\n0.725301 0.980595 0.187475 O\n0.825723 0.747157 0.443175 O\n0.538043 0.445184 0.786148 O\n0.038043 0.554816 0.713852 O\n0.935900 0.170924 0.059344 O\n0.435900 0.829076 0.440656 O\n0.325723 0.252843 0.056825 O\n0.225301 0.019405 0.312525 O\n0.088676 0.839603 0.526350 O\n0.491735 0.116091 0.256325 O\n0.296576 0.708078 0.666544 O\n0.141316 0.474239 0.919611 O\n0.822450 0.556469 0.899277 O\n0.617764 0.855583 0.600765 O\n0.917504 0.139928 0.312881 O\n0.632212 0.403441 0.053200 O\n0.367788 0.596559 0.946800 O\n0.082496 0.860072 0.687119 O\n0.382236 0.144417 0.399235 O\n0.177550 0.443531 0.100723 O\n0.858684 0.525761 0.080389 O\n0.703424 0.291922 0.333456 O\n0.508265 0.883909 0.743675 O\n0.911324 0.160397 0.473650 O\n0.774699 0.980595 0.687475 O\n0.674277 0.747157 0.943175 O\n0.564100 0.170924 0.559344 O\n0.064100 0.829076 0.940656 O\n0.961957 0.445184 0.286148 O\n0.461957 0.554816 0.213852 O\n0.174277 0.252843 0.556825 O\n0.274699 0.019405 0.812525 O\n0.008265 0.116091 0.756325 O\n0.411324 0.839603 0.026350 O\n0.203424 0.708078 0.166544 O\n0.358684 0.474239 0.419611 O\n0.582496 0.139928 0.812881 O\n0.677550 0.556469 0.399277 O\n0.882236 0.855583 0.100765 O\n0.867788 0.403441 0.553200 O\n",
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"S",
"O"
],
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"density": 3.0535084929210035,
"density_atomic": 0.07853191239322613,
"volume": 865.8900302785116,
"volume_molar": 7.668399477967441,
"formula_full": "Mn8 S12 O48",
"formula_reduced": "Mn2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -488.34598194,
"energy_per_atom": -7.181558557941177,
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"updated_at": "2021-11-28T01:36:29.718000Z",
"spacegroup": 14
},
{
"id": "mp-1112435",
"created_at": "2022-09-04T14:44:10.579673Z",
"structure_string": "K2 As1 Au1 Br6\n1.0\n0.000000 5.464051 5.464051\n5.464051 0.000000 5.464051\n5.464051 5.464051 0.000000\nK As Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.754673 0.245327 0.245327 Br\n0.245327 0.245327 0.754673 Br\n0.245327 0.754673 0.754673 Br\n0.245327 0.754673 0.245327 Br\n0.754673 0.245327 0.754673 Br\n0.754673 0.754673 0.245327 Br\n",
"nsites": 10,
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"elements": [
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"Au",
"Br"
],
"chemical_system": "As-Au-Br-K",
"density": 4.2217824520502285,
"density_atomic": 0.0306496677832353,
"volume": 326.26781049384755,
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"formula_full": "K2 As1 Au1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -31.68749064,
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"updated_at": "2021-11-28T01:36:33.599000Z",
"spacegroup": 225
},
{
"id": "mp-1039381",
"created_at": "2022-09-04T14:44:10.587854Z",
"structure_string": "Ce2 Mg4\n1.0\n1.592758 -8.886123 0.000000\n1.592758 8.886123 0.000000\n0.000000 0.000000 5.537607\nCe Mg\n2 4\ndirect\n0.110322 0.889678 0.250000 Ce\n0.889678 0.110322 0.750000 Ce\n0.443899 0.556101 0.250000 Mg\n0.780876 0.219124 0.250000 Mg\n0.219124 0.780876 0.750000 Mg\n0.556101 0.443899 0.750000 Mg\n",
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"volume": 156.75241556877495,
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"formula_full": "Ce2 Mg4",
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"formula_anonymous": "AB2",
"energy": -17.99130148,
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{
"id": "mp-971706",
"created_at": "2022-09-04T14:44:30.066888Z",
"structure_string": "Zn1 Bi1 O3\n1.0\n3.911416 0.000000 0.000000\n0.000000 3.911416 0.000000\n0.000000 0.000000 3.911416\nZn Bi O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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],
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"formula_full": "Zn1 Bi1 O3",
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"spacegroup": 221
},
{
"id": "mp-772738",
"created_at": "2022-09-04T14:44:10.597915Z",
"structure_string": "Li12 Fe8 P12 O48\n1.0\n6.654608 7.188541 0.000000\n-6.654608 7.188541 0.000000\n0.000000 0.828882 9.715752\nLi Fe P O\n12 8 12 48\ndirect\n0.988741 0.501713 0.235151 Li\n0.622265 0.747452 0.799090 Li\n0.790382 0.558325 0.472096 Li\n0.765967 0.732147 0.181076 Li\n0.288991 0.930894 0.967906 Li\n0.001431 0.253483 0.392177 Li\n0.746517 0.998569 0.607823 Li\n0.069106 0.711009 0.032094 Li\n0.267853 0.234033 0.818924 Li\n0.441675 0.209618 0.527904 Li\n0.252548 0.377735 0.200910 Li\n0.498287 0.011259 0.764849 Li\n0.974930 0.253745 0.777669 Fe\n0.252536 0.970609 0.277365 Fe\n0.474140 0.525860 0.500000 Fe\n0.250478 0.749522 0.500000 Fe\n0.752210 0.247790 0.000000 Fe\n0.527376 0.472624 0.000000 Fe\n0.029391 0.747464 0.722635 Fe\n0.746255 0.025070 0.222331 Fe\n0.826255 0.947120 0.903360 P\n0.949171 0.820290 0.405807 P\n0.841950 0.551219 0.929217 P\n0.554704 0.837038 0.429354 P\n0.347098 0.682148 0.801075 P\n0.661092 0.317640 0.699032 P\n0.682360 0.338908 0.300968 P\n0.317852 0.652902 0.198925 P\n0.162962 0.445296 0.570646 P\n0.448781 0.158050 0.070783 P\n0.179710 0.050829 0.594193 P\n0.052880 0.173745 0.096640 P\n0.968427 0.872527 0.867428 O\n0.883881 0.960557 0.351977 O\n0.916585 0.811262 0.564766 O\n0.794348 0.908788 0.058963 O\n0.714759 0.912816 0.810428 O\n0.897393 0.697724 0.338410 O\n0.903767 0.614385 0.792801 O\n0.593639 0.909706 0.553147 O\n0.626385 0.883075 0.289266 O\n0.900464 0.602030 0.058122 O\n0.875361 0.391192 0.924610 O\n0.683852 0.588012 0.929626 O\n0.421168 0.805125 0.840739 O\n0.592231 0.678826 0.444525 O\n0.394362 0.869523 0.413759 O\n0.808569 0.403037 0.347740 O\n0.818636 0.308510 0.668538 O\n0.297730 0.809133 0.156858 O\n0.609379 0.456486 0.629509 O\n0.376435 0.668714 0.640220 O\n0.174604 0.890957 0.627353 O\n0.841070 0.106546 0.876314 O\n0.457317 0.597155 0.135352 O\n0.624120 0.327089 0.859835 O\n0.672911 0.375880 0.140165 O\n0.402845 0.542683 0.864648 O\n0.893454 0.158930 0.123686 O\n0.109043 0.825396 0.372647 O\n0.331286 0.623564 0.359780 O\n0.543514 0.390621 0.370491 O\n0.190867 0.702270 0.843142 O\n0.691490 0.181364 0.331462 O\n0.596963 0.191431 0.652260 O\n0.130477 0.605638 0.586241 O\n0.321174 0.407769 0.555475 O\n0.194875 0.578832 0.159261 O\n0.411988 0.316148 0.070374 O\n0.608808 0.124639 0.075390 O\n0.397970 0.099536 0.941878 O\n0.116925 0.373615 0.710734 O\n0.090294 0.406361 0.446853 O\n0.385615 0.096233 0.207199 O\n0.302276 0.102607 0.661590 O\n0.087184 0.285241 0.189572 O\n0.091212 0.205652 0.941037 O\n0.188738 0.083415 0.435234 O\n0.039443 0.116119 0.648023 O\n0.127473 0.031573 0.132572 O\n",
"nsites": 80,
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"elements": [
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"P",
"O"
],
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"density": 2.9827720626610126,
"density_atomic": 0.08606376454712224,
"volume": 929.5433498751712,
"volume_molar": 6.997301119337761,
"formula_full": "Li12 Fe8 P12 O48",
"formula_reduced": "Li3Fe2(PO4)3",
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"energy": -590.32965005,
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{
"id": "mp-850360",
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"structure_string": "Mn8 O13 F3\n1.0\n6.719867 0.000000 0.000000\n-0.678101 6.705861 0.000000\n-2.879498 -3.188255 5.540709\nMn O F\n8 13 3\ndirect\n0.549340 0.301404 0.847985 Mn\n0.937925 0.199445 0.146802 Mn\n0.449205 0.680213 0.642567 Mn\n0.050548 0.798367 0.348411 Mn\n0.946568 0.192282 0.643112 Mn\n0.565867 0.305289 0.360236 Mn\n0.037982 0.786207 0.831895 Mn\n0.427057 0.696475 0.139622 Mn\n0.989340 0.905250 0.616500 O\n0.477578 0.396685 0.607259 O\n0.852715 0.278354 0.893000 O\n0.788593 0.866301 0.888487 O\n0.652704 0.233875 0.116073 O\n0.877727 0.449152 0.606409 O\n0.121320 0.537503 0.389188 O\n0.616800 0.040719 0.391353 O\n0.347441 0.770245 0.884206 O\n0.286938 0.370573 0.890745 O\n0.150312 0.737378 0.112547 O\n0.525984 0.600510 0.389259 O\n0.026519 0.103406 0.389805 O\n0.700088 0.652081 0.119689 F\n0.403174 0.951680 0.621502 F\n0.218275 0.146607 0.123347 F\n",
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{
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{
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{
"id": "mp-752687",
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"structure_string": "Fe4 O6 F2\n1.0\n3.200488 -3.447228 0.000000\n3.200488 3.447228 0.000000\n0.000000 0.000000 5.997097\nFe O F\n4 6 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.533418 0.466582 0.250000 Fe\n0.466582 0.533418 0.750000 Fe\n0.178155 0.821845 0.750000 O\n0.307452 0.307452 0.500000 O\n0.307452 0.307452 0.000000 O\n0.692548 0.692548 0.000000 O\n0.692548 0.692548 0.500000 O\n0.821845 0.178155 0.250000 O\n0.201040 0.798960 0.250000 F\n0.798960 0.201040 0.750000 F\n",
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{
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}