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{
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{
"id": "mp-1198447",
"created_at": "2022-09-04T14:40:56.073427Z",
"structure_string": "C12 N16 O12\n1.0\n3.620632 3.699323 0.000000\n-3.620632 3.699323 0.000000\n0.000000 3.479048 22.394895\nC N O\n12 16 12\ndirect\n0.495176 0.670387 0.566847 C\n0.329613 0.504824 0.933153 C\n0.504824 0.329613 0.433153 C\n0.670387 0.495176 0.066847 C\n0.679550 0.303979 0.625861 C\n0.696021 0.320450 0.874139 C\n0.320450 0.696021 0.374139 C\n0.303979 0.679550 0.125861 C\n0.725260 0.947765 0.703721 C\n0.052235 0.274740 0.796279 C\n0.274740 0.052235 0.296279 C\n0.947765 0.725260 0.203721 C\n0.735357 0.726557 0.532914 N\n0.273443 0.264643 0.967086 N\n0.264643 0.273443 0.467086 N\n0.726557 0.735357 0.032914 N\n0.485366 0.469758 0.609924 N\n0.530242 0.514634 0.890076 N\n0.514634 0.530242 0.390076 N\n0.469758 0.485366 0.109924 N\n0.598637 0.138111 0.674973 N\n0.861889 0.401363 0.825027 N\n0.401363 0.861889 0.325027 N\n0.138111 0.598637 0.174973 N\n0.951841 0.837301 0.681593 N\n0.162699 0.048159 0.818407 N\n0.048159 0.162699 0.318407 N\n0.837301 0.951841 0.181593 N\n0.307460 0.816758 0.554178 O\n0.183242 0.692540 0.945822 O\n0.692540 0.183242 0.445822 O\n0.816758 0.307460 0.054178 O\n0.904139 0.301915 0.599387 O\n0.698085 0.095861 0.900613 O\n0.095861 0.698085 0.400613 O\n0.301915 0.904139 0.099387 O\n0.649238 0.834946 0.755412 O\n0.165054 0.350762 0.744588 O\n0.350762 0.165054 0.244588 O\n0.834946 0.649238 0.255412 O\n",
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{
"id": "mp-758171",
"created_at": "2022-09-04T14:40:56.079627Z",
"structure_string": "Li8 Cr8 Si8 O28\n1.0\n13.645267 0.000000 0.000000\n0.000000 5.629135 0.000000\n0.000000 5.573748 8.071958\nLi Cr Si O\n8 8 8 28\ndirect\n0.347655 0.733217 0.115688 Li\n0.748857 0.023036 0.182406 Li\n0.248857 0.976964 0.317594 Li\n0.847655 0.266783 0.384312 Li\n0.152345 0.733217 0.615688 Li\n0.751143 0.023036 0.682406 Li\n0.251143 0.976964 0.817594 Li\n0.652345 0.266783 0.884312 Li\n0.083180 0.551473 0.099055 Cr\n0.491402 0.180400 0.175133 Cr\n0.991402 0.819600 0.324867 Cr\n0.583180 0.448527 0.400945 Cr\n0.416820 0.551473 0.599055 Cr\n0.008598 0.180400 0.675133 Cr\n0.508598 0.819600 0.824867 Cr\n0.916820 0.448527 0.900945 Cr\n0.884711 0.785234 0.044207 Si\n0.678199 0.636731 0.052678 Si\n0.178199 0.363269 0.447322 Si\n0.384711 0.214766 0.455793 Si\n0.615289 0.785234 0.544207 Si\n0.821801 0.636731 0.552678 Si\n0.321801 0.363269 0.947322 Si\n0.115289 0.214766 0.955793 Si\n0.797563 0.576092 0.045387 O\n0.165949 0.910836 0.015080 O\n0.030489 0.206223 0.081661 O\n0.629754 0.336146 0.091023 O\n0.356053 0.078725 0.130777 O\n0.661998 0.709833 0.189505 O\n0.933516 0.597437 0.229809 O\n0.433516 0.402563 0.270191 O\n0.161998 0.290167 0.310495 O\n0.856053 0.921275 0.369223 O\n0.129754 0.663854 0.408977 O\n0.530489 0.793777 0.418339 O\n0.665949 0.089164 0.484920 O\n0.297563 0.423908 0.454613 O\n0.702437 0.576092 0.545387 O\n0.334051 0.910836 0.515080 O\n0.469511 0.206223 0.581661 O\n0.870246 0.336146 0.591023 O\n0.143947 0.078725 0.630777 O\n0.838002 0.709833 0.689505 O\n0.566484 0.597437 0.729809 O\n0.066484 0.402563 0.770191 O\n0.338002 0.290167 0.810495 O\n0.643947 0.921275 0.869223 O\n0.370246 0.663854 0.908977 O\n0.969511 0.793777 0.918339 O\n0.834051 0.089164 0.984920 O\n0.202437 0.423908 0.954613 O\n",
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"elements": [
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],
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"formula_full": "Li8 Cr8 Si8 O28",
"formula_reduced": "Li2Cr2Si2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -409.45354905,
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{
"id": "mp-1224070",
"created_at": "2022-09-04T14:40:56.082238Z",
"structure_string": "Hg4 Br4 Cl4\n1.0\n4.291012 0.000000 0.000000\n0.000000 7.435465 0.000000\n0.000000 0.000000 13.595347\nHg Br Cl\n4 4 4\ndirect\n0.437604 0.913163 0.870395 Hg\n0.937604 0.586837 0.129605 Hg\n0.562396 0.413163 0.629605 Hg\n0.062396 0.086837 0.370395 Hg\n0.709131 0.169419 0.235481 Br\n0.209131 0.330581 0.764519 Br\n0.290869 0.669419 0.264519 Br\n0.790869 0.830581 0.735481 Br\n0.095185 0.990122 0.998175 Cl\n0.595185 0.509878 0.001825 Cl\n0.904815 0.490122 0.501825 Cl\n0.404815 0.009878 0.498175 Cl\n",
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"volume": 433.7686486715157,
"volume_molar": 21.76846549645712,
"formula_full": "Hg4 Br4 Cl4",
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"updated_at": "2021-11-28T01:35:25.401000Z",
"spacegroup": 19
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{
"id": "mp-1218273",
"created_at": "2022-09-04T14:40:56.089551Z",
"structure_string": "Sr1 Cu1 Ge1\n1.0\n2.111186 -3.656682 0.000000\n2.111186 3.656682 0.000000\n0.000000 0.000000 4.579914\nSr Cu Ge\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Sr\n0.000000 0.000000 0.500000 Cu\n0.333333 0.666667 0.500000 Ge\n",
"nsites": 3,
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"volume": 70.713284509879,
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"formula_full": "Sr1 Cu1 Ge1",
"formula_reduced": "SrCuGe",
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"spacegroup": 187
},
{
"id": "mp-1095995",
"created_at": "2022-09-04T14:40:56.137544Z",
"structure_string": "Na1 Tl1 Hg2\n1.0\n-5.949219 6.021277 8.548806\n5.949219 -6.021277 8.548806\n5.949219 6.021277 -8.548806\nNa Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Tl\n0.248512 0.000000 0.248512 Hg\n0.751488 0.000000 0.751488 Hg\n",
"nsites": 4,
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"elements": [
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"density": 0.8520734493816344,
"density_atomic": 0.0032654720834860017,
"volume": 1224.9377418440108,
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"formula_full": "Na1 Tl1 Hg2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:58.299000Z",
"spacegroup": 71
},
{
"id": "mp-1092293",
"created_at": "2022-09-04T14:40:56.144180Z",
"structure_string": "Bi2 Pt1\n1.0\n2.098389 3.355091 0.000000\n-2.098389 3.355091 0.000000\n0.000000 0.190629 5.923983\nBi Pt\n2 1\ndirect\n0.339499 0.339499 0.262485 Bi\n0.660501 0.660501 0.737515 Bi\n0.000000 0.000000 0.000000 Pt\n",
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"density": 12.204140709007412,
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"formula_full": "Bi2 Pt1",
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"energy": -14.44401689,
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{
"id": "mp-604295",
"created_at": "2022-09-04T14:40:56.089894Z",
"structure_string": "Hg2 H32 Br12 N8\n1.0\n9.309462 0.000000 0.000000\n0.000000 9.042245 0.000000\n0.000000 8.914403 9.231492\nHg H Br N\n2 32 12 8\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.558798 0.806986 0.318155 H\n0.870401 0.044344 0.701848 H\n0.762529 0.839447 0.811521 H\n0.237471 0.160553 0.188479 H\n0.394342 0.485488 0.354157 H\n0.629599 0.044344 0.201848 H\n0.737471 0.839447 0.311521 H\n0.620680 0.253582 0.786274 H\n0.605658 0.514512 0.645843 H\n0.255547 0.596023 0.748775 H\n0.744453 0.403977 0.251225 H\n0.599432 0.406086 0.817039 H\n0.843640 0.891438 0.670258 H\n0.120680 0.746418 0.713726 H\n0.129599 0.955656 0.298152 H\n0.244453 0.596023 0.248775 H\n0.900568 0.406086 0.317039 H\n0.894342 0.514512 0.145843 H\n0.755547 0.403977 0.751225 H\n0.879320 0.253582 0.286274 H\n0.370401 0.955656 0.798152 H\n0.400568 0.593914 0.182961 H\n0.156360 0.108562 0.329742 H\n0.105658 0.485488 0.854157 H\n0.379320 0.746418 0.213726 H\n0.343640 0.108562 0.829742 H\n0.941202 0.806986 0.818155 H\n0.441202 0.193014 0.681845 H\n0.058798 0.193014 0.181845 H\n0.099432 0.593914 0.682961 H\n0.656360 0.891438 0.170258 H\n0.262529 0.160553 0.688479 H\n0.176239 0.131859 0.500979 Br\n0.502257 0.280458 0.220585 Br\n0.627992 0.320322 0.502961 Br\n0.002257 0.719542 0.279415 Br\n0.823761 0.868141 0.499021 Br\n0.497743 0.719542 0.779415 Br\n0.323761 0.131859 0.000979 Br\n0.872008 0.320322 0.002961 Br\n0.997743 0.280458 0.720585 Br\n0.372008 0.679678 0.497039 Br\n0.676239 0.868141 0.999021 Br\n0.127992 0.679678 0.997039 Br\n0.354915 0.605083 0.250518 N\n0.145085 0.605083 0.750518 N\n0.354806 0.104807 0.750209 N\n0.854806 0.895193 0.749791 N\n0.645194 0.895193 0.249791 N\n0.145194 0.104807 0.250209 N\n0.645085 0.394917 0.749482 N\n0.854915 0.394917 0.249482 N\n",
"nsites": 54,
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"N"
],
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"density": 3.214556788611714,
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"formula_full": "Hg2 H32 Br12 N8",
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"energy": -232.70168793,
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"updated_at": "2021-11-28T01:35:01.111000Z",
"spacegroup": 14
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{
"id": "mp-1174365",
"created_at": "2022-09-04T14:40:56.090489Z",
"structure_string": "Li7 Co5 O12\n1.0\n1.465560 14.578889 0.000000\n-1.465560 14.578889 0.000000\n0.000000 0.832349 4.994748\nLi Co O\n7 5 12\ndirect\n0.249956 0.249956 0.752091 Li\n0.418482 0.418482 0.914450 Li\n0.581518 0.581518 0.085550 Li\n0.918242 0.918242 0.423117 Li\n0.081758 0.081758 0.576883 Li\n0.750044 0.750044 0.247909 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.166392 0.166392 0.166453 Co\n0.333521 0.333521 0.333451 Co\n0.666479 0.666479 0.666549 Co\n0.833608 0.833608 0.833547 Co\n0.373113 0.373113 0.630043 O\n0.536181 0.536181 0.816798 O\n0.705404 0.705404 0.965045 O\n0.036555 0.036555 0.252167 O\n0.204673 0.204673 0.464137 O\n0.871182 0.871182 0.133662 O\n0.128818 0.128818 0.866338 O\n0.294596 0.294596 0.034955 O\n0.463819 0.463819 0.183202 O\n0.795327 0.795327 0.535863 O\n0.963445 0.963445 0.747833 O\n0.626887 0.626887 0.369957 O\n",
"nsites": 24,
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"formula_full": "Li7 Co5 O12",
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"energy": -148.99394032,
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{
"id": "mp-1222949",
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"structure_string": "La1 Co1 Ni4\n1.0\n2.524504 -4.274173 0.000000\n2.524504 4.274173 0.000000\n0.000000 0.000000 3.975376\nLa Co Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Co\n0.336998 0.663002 0.000000 Ni\n0.663002 0.336998 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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{
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"structure_string": "Al4 H60 Br12 N20\n1.0\n7.027941 0.000000 0.000000\n0.000000 11.081626 0.000000\n0.000000 0.000000 14.097730\nAl H Br N\n4 60 12 20\ndirect\n0.825183 0.750000 0.108620 Al\n0.674817 0.750000 0.608620 Al\n0.174817 0.250000 0.891380 Al\n0.325182 0.250000 0.391380 Al\n0.980646 0.750000 0.277123 H\n0.519354 0.750000 0.777123 H\n0.019354 0.250000 0.722877 H\n0.480646 0.250000 0.222877 H\n0.124708 0.675243 0.206491 H\n0.375292 0.824757 0.706491 H\n0.875292 0.175243 0.793509 H\n0.624708 0.324757 0.293509 H\n0.875292 0.324757 0.793509 H\n0.624708 0.175243 0.293509 H\n0.124708 0.824757 0.206491 H\n0.375292 0.675243 0.706491 H\n0.466852 0.750000 0.045279 H\n0.033148 0.750000 0.545279 H\n0.533148 0.250000 0.954721 H\n0.966852 0.250000 0.454721 H\n0.896915 0.675751 0.470695 H\n0.603085 0.824249 0.970695 H\n0.103085 0.175751 0.529305 H\n0.396915 0.324249 0.029305 H\n0.103085 0.324249 0.529305 H\n0.396915 0.175751 0.029305 H\n0.896915 0.824249 0.470695 H\n0.603085 0.675751 0.970695 H\n0.673432 0.750000 0.284262 H\n0.826568 0.750000 0.784262 H\n0.326568 0.250000 0.715738 H\n0.173432 0.250000 0.215738 H\n0.536883 0.675373 0.210471 H\n0.963117 0.824627 0.710471 H\n0.463117 0.175373 0.789529 H\n0.036883 0.324627 0.289529 H\n0.463117 0.324627 0.789529 H\n0.036883 0.175373 0.289529 H\n0.536883 0.824627 0.210471 H\n0.963117 0.675373 0.710471 H\n0.757531 0.525236 0.059355 H\n0.742469 0.974764 0.559355 H\n0.242469 0.025236 0.940645 H\n0.257531 0.474764 0.440645 H\n0.242469 0.474764 0.940645 H\n0.257531 0.025236 0.440645 H\n0.757531 0.974764 0.059355 H\n0.742469 0.525236 0.559355 H\n0.968401 0.533901 0.110012 H\n0.531599 0.966099 0.610012 H\n0.031599 0.033901 0.889988 H\n0.468401 0.466099 0.389988 H\n0.031599 0.466099 0.889988 H\n0.468401 0.033901 0.389988 H\n0.968401 0.966099 0.110012 H\n0.531599 0.533901 0.610012 H\n0.776576 0.535160 0.175868 H\n0.723424 0.964840 0.675868 H\n0.223424 0.035160 0.824132 H\n0.276576 0.464840 0.324132 H\n0.223424 0.464840 0.824132 H\n0.276576 0.035160 0.324132 H\n0.776576 0.964840 0.175868 H\n0.723424 0.535160 0.675868 H\n0.441537 0.750000 0.473270 Br\n0.058463 0.750000 0.973270 Br\n0.558463 0.250000 0.526730 Br\n0.941537 0.250000 0.026730 Br\n0.839229 0.501878 0.353941 Br\n0.660771 0.998122 0.853941 Br\n0.160771 0.001878 0.646059 Br\n0.339229 0.498122 0.146059 Br\n0.160771 0.498122 0.646059 Br\n0.339229 0.001878 0.146059 Br\n0.839229 0.998122 0.353941 Br\n0.660771 0.501878 0.853941 Br\n0.037475 0.750000 0.210235 N\n0.462525 0.750000 0.710235 N\n0.962525 0.250000 0.789765 N\n0.537475 0.250000 0.289765 N\n0.600264 0.750000 0.014942 N\n0.899736 0.750000 0.514942 N\n0.399736 0.250000 0.985058 N\n0.100264 0.250000 0.485058 N\n0.624216 0.750000 0.215567 N\n0.875784 0.750000 0.715567 N\n0.375784 0.250000 0.784433 N\n0.124216 0.250000 0.284433 N\n0.831478 0.567210 0.112908 N\n0.668522 0.932790 0.612908 N\n0.168522 0.067210 0.887092 N\n0.331478 0.432790 0.387092 N\n0.168522 0.432790 0.887092 N\n0.331478 0.067210 0.387092 N\n0.831478 0.932790 0.112908 N\n0.668522 0.567210 0.612908 N\n",
"nsites": 96,
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"elements": [
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"H",
"Br",
"N"
],
"chemical_system": "Al-Br-H-N",
"density": 2.128536459223692,
"density_atomic": 0.08743603366406356,
"volume": 1097.9455034390044,
"volume_molar": 6.887481633873696,
"formula_full": "Al4 H60 Br12 N20",
"formula_reduced": "AlH15Br3N5",
"formula_anonymous": "AB3C5D15",
"energy": -477.1225448,
"energy_per_atom": -4.9700265083333335,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -463.4945448,
"band_gap": 4.3958,
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"updated_at": "2021-11-28T01:34:59.700000Z",
"spacegroup": 62
},
{
"id": "mp-669722",
"created_at": "2022-09-04T14:40:56.097849Z",
"structure_string": "Nd4 Sn16 Rh8\n1.0\n4.525941 0.000000 0.000000\n0.000000 7.258092 0.000000\n0.000000 0.000000 18.707040\nNd Sn Rh\n4 16 8\ndirect\n0.250000 0.002425 0.858211 Nd\n0.750000 0.997575 0.141789 Nd\n0.750000 0.502425 0.641789 Nd\n0.250000 0.497575 0.358211 Nd\n0.250000 0.277518 0.194700 Sn\n0.750000 0.983347 0.568208 Sn\n0.750000 0.302088 0.817903 Sn\n0.250000 0.134704 0.031482 Sn\n0.750000 0.197912 0.317903 Sn\n0.250000 0.483347 0.931792 Sn\n0.750000 0.865296 0.968518 Sn\n0.250000 0.365296 0.531482 Sn\n0.250000 0.697912 0.182097 Sn\n0.750000 0.516653 0.068208 Sn\n0.750000 0.722482 0.805300 Sn\n0.250000 0.016653 0.431792 Sn\n0.750000 0.777518 0.305300 Sn\n0.750000 0.634704 0.468518 Sn\n0.250000 0.222482 0.694700 Sn\n0.250000 0.802088 0.682097 Sn\n0.250000 0.517343 0.786211 Rh\n0.250000 0.750211 0.035003 Rh\n0.750000 0.250211 0.464997 Rh\n0.250000 0.982657 0.286211 Rh\n0.250000 0.749789 0.535003 Rh\n0.750000 0.249789 0.964997 Rh\n0.750000 0.017343 0.713789 Rh\n0.750000 0.482657 0.213789 Rh\n",
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"elements": [
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],
"chemical_system": "Nd-Rh-Sn",
"density": 8.91600442059186,
"density_atomic": 0.04556397442977356,
"volume": 614.520580138495,
"volume_molar": 13.216890833967419,
"formula_full": "Nd4 Sn16 Rh8",
"formula_reduced": "Nd(Sn2Rh)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:34:57.386000Z",
"spacegroup": 62
},
{
"id": "mp-774172",
"created_at": "2022-09-04T14:40:56.102329Z",
"structure_string": "Mn6 O2 F10\n1.0\n3.538257 -10.176750 0.000000\n3.538257 10.176750 0.000000\n0.000000 0.000000 3.245860\nMn O F\n6 2 10\ndirect\n0.000000 0.000000 0.000000 Mn\n0.172476 0.827524 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.347853 0.652147 0.000000 Mn\n0.652147 0.347853 0.000000 Mn\n0.827524 0.172476 0.500000 Mn\n0.593907 0.406093 0.500000 O\n0.406093 0.593907 0.500000 O\n0.066589 0.933411 0.500000 F\n0.307982 0.307982 0.000000 F\n0.364313 0.027171 0.000000 F\n0.692018 0.692018 0.000000 F\n0.027171 0.364313 0.000000 F\n0.277949 0.722051 0.500000 F\n0.722051 0.277949 0.500000 F\n0.635687 0.972829 0.000000 F\n0.972829 0.635687 0.000000 F\n0.933411 0.066589 0.500000 F\n",
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"elements": [
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"chemical_system": "F-Mn-O",
"density": 3.9185359533433908,
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"volume": 233.7535741275381,
"volume_molar": 7.820538480828492,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
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"updated_at": "2021-11-28T01:34:57.061000Z",
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}
]
}