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{
"id": "mp-1203846",
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"structure_string": "Na1 Nb13 O33\n1.0\n0.000000 -3.826578 0.000000\n-11.502734 1.913289 0.300061\n0.009205 0.000000 -15.692208\nNa Nb O\n1 13 33\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Nb\n0.071423 0.142846 0.227302 Nb\n0.928577 0.857154 0.772698 Nb\n0.224458 0.448917 0.136955 Nb\n0.775542 0.551083 0.863045 Nb\n0.153782 0.307564 0.903743 Nb\n0.846218 0.692436 0.096257 Nb\n0.137066 0.274132 0.467586 Nb\n0.862934 0.725868 0.532414 Nb\n0.291503 0.583006 0.373776 Nb\n0.708497 0.416994 0.626224 Nb\n0.085482 0.170964 0.674692 Nb\n0.914518 0.829036 0.325308 Nb\n0.081197 0.162394 0.952082 O\n0.918803 0.837606 0.047918 O\n0.500000 0.000000 0.000000 O\n0.320725 0.641449 0.098731 O\n0.679275 0.358551 0.901269 O\n0.250404 0.500809 0.863142 O\n0.749596 0.499191 0.136858 O\n0.152844 0.305689 0.195140 O\n0.847156 0.694311 0.804860 O\n0.431014 0.862028 0.744716 O\n0.568986 0.137972 0.255284 O\n0.194086 0.388173 0.027450 O\n0.805914 0.611827 0.972550 O\n0.035433 0.070866 0.119223 O\n0.964567 0.929134 0.880777 O\n0.127326 0.254652 0.787672 O\n0.872674 0.745348 0.212328 O\n0.266964 0.533928 0.263364 O\n0.733036 0.466072 0.736636 O\n0.100310 0.200620 0.365573 O\n0.899690 0.799380 0.634427 O\n0.011548 0.023095 0.710023 O\n0.988452 0.976905 0.289977 O\n0.390169 0.780338 0.336286 O\n0.609831 0.219662 0.663714 O\n0.182708 0.365416 0.611976 O\n0.817292 0.634584 0.388024 O\n0.222094 0.444189 0.430374 O\n0.777906 0.555811 0.569626 O\n0.347089 0.694179 0.503048 O\n0.652911 0.305821 0.496952 O\n0.068830 0.137661 0.544794 O\n0.931170 0.862339 0.455206 O\n",
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"formula_full": "Na1 Nb13 O33",
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"spacegroup": 12
},
{
"id": "mp-1215282",
"created_at": "2022-09-04T14:40:07.583580Z",
"structure_string": "Zr2 Cr2 Cu2\n1.0\n-2.372256 2.565768 3.692387\n2.372256 -2.565768 3.692387\n2.372256 2.565768 -3.692387\nZr Cr Cu\n2 2 2\ndirect\n0.132864 0.882864 0.250000 Zr\n0.867136 0.117136 0.750000 Zr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Cr-Cu-Zr",
"density": 7.638573936265229,
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"volume": 89.89719535696344,
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"formula_full": "Zr2 Cr2 Cu2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:47.271000Z",
"spacegroup": 74
},
{
"id": "mp-753055",
"created_at": "2022-09-04T14:40:07.727926Z",
"structure_string": "Tb1 Bi5 O9\n1.0\n3.888421 0.000000 0.000000\n0.165402 6.883255 0.000000\n1.918417 0.939461 9.332225\nTb Bi O\n1 5 9\ndirect\n0.020707 0.988477 0.021762 Tb\n0.151689 0.408224 0.659690 Bi\n0.528535 0.457315 0.997292 Bi\n0.332229 0.112869 0.350894 Bi\n0.858894 0.609707 0.321931 Bi\n0.660163 0.871140 0.661147 Bi\n0.849915 0.210850 0.523401 O\n0.188104 0.745362 0.567343 O\n0.365939 0.445478 0.290385 O\n0.474617 0.146579 0.107855 O\n0.059225 0.303599 0.896220 O\n0.591041 0.909343 0.887225 O\n0.638652 0.543892 0.739775 O\n0.929224 0.936196 0.275966 O\n0.955310 0.645184 0.091424 O\n",
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"elements": [
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],
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"volume": 249.77693950908318,
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"formula_full": "Tb1 Bi5 O9",
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"energy": -98.13562366,
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"spacegroup": 1
},
{
"id": "mp-757670",
"created_at": "2022-09-04T14:40:04.427821Z",
"structure_string": "Li8 Mn4 Si6 O20\n1.0\n2.733543 4.657518 0.000000\n-2.733543 4.657518 0.000000\n0.000000 2.964281 16.951623\nLi Mn Si O\n8 4 6 20\ndirect\n0.830976 0.677432 0.947440 Li\n0.578978 0.790198 0.770737 Li\n0.677432 0.830976 0.447440 Li\n0.790198 0.578978 0.270737 Li\n0.209802 0.421022 0.729263 Li\n0.322568 0.169024 0.552560 Li\n0.421022 0.209802 0.229263 Li\n0.169024 0.322568 0.052560 Li\n0.197493 0.013644 0.915924 Mn\n0.013644 0.197493 0.415924 Mn\n0.986356 0.802507 0.584076 Mn\n0.802507 0.986356 0.084076 Mn\n0.659398 0.464217 0.599122 Si\n0.883664 0.116336 0.750000 Si\n0.535783 0.340602 0.900878 Si\n0.464217 0.659398 0.099122 Si\n0.116336 0.883664 0.250000 Si\n0.340602 0.535783 0.400878 Si\n0.918597 0.839874 0.713416 O\n0.839874 0.918597 0.213416 O\n0.610713 0.780780 0.564763 O\n0.571019 0.629124 0.888568 O\n0.780402 0.411312 0.687916 O\n0.780541 0.075807 0.952202 O\n0.924193 0.219459 0.547798 O\n0.780780 0.610713 0.064763 O\n0.629124 0.571019 0.388568 O\n0.588688 0.219598 0.812084 O\n0.411312 0.780402 0.187916 O\n0.370876 0.428981 0.611432 O\n0.219220 0.389287 0.935237 O\n0.075807 0.780541 0.452202 O\n0.219459 0.924193 0.047798 O\n0.219598 0.588688 0.312084 O\n0.428981 0.370876 0.111432 O\n0.389287 0.219220 0.435237 O\n0.160126 0.081403 0.786584 O\n0.081403 0.160126 0.286584 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Mn",
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"chemical_system": "Li-Mn-O-Si",
"density": 2.9383012342834314,
"density_atomic": 0.088036316645241,
"volume": 431.64004865319606,
"volume_molar": 6.8405187648494605,
"formula_full": "Li8 Mn4 Si6 O20",
"formula_reduced": "Li4Mn2Si3O10",
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"energy": -288.57734444,
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"updated_at": "2021-11-28T01:34:46.910000Z",
"spacegroup": 15
},
{
"id": "mp-1189663",
"created_at": "2022-09-04T14:40:04.433896Z",
"structure_string": "Er2 C4 O12\n1.0\n-0.004447 0.000000 -4.796259\n-7.690470 0.000000 0.009193\n-3.845236 7.518618 0.004597\nEr C O\n2 4 12\ndirect\n0.006437 0.795974 0.405399 Er\n0.006437 0.201374 0.594601 Er\n0.006775 0.105900 0.000000 C\n0.006714 0.897925 0.000000 C\n0.502145 0.418534 0.548855 C\n0.502145 0.967390 0.451145 C\n0.503855 0.229307 0.638154 O\n0.503855 0.867461 0.361846 O\n0.007007 0.098752 0.151997 O\n0.007007 0.250749 0.848003 O\n0.006909 0.752425 0.151703 O\n0.006909 0.904128 0.848297 O\n0.263952 0.503712 0.503572 O\n0.263952 0.007284 0.496428 O\n0.742854 0.504349 0.505117 O\n0.742854 0.009465 0.494883 O\n0.907095 0.638376 0.717919 O\n0.907095 0.356295 0.282081 O\n",
"nsites": 18,
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"elements": [
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"C",
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],
"chemical_system": "C-Er-O",
"density": 3.4402154085540464,
"density_atomic": 0.0649050508010866,
"volume": 277.32818598608435,
"volume_molar": 9.27838540402033,
"formula_full": "Er2 C4 O12",
"formula_reduced": "Er(CO3)2",
"formula_anonymous": "AB2C6",
"energy": -141.59490567,
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"updated_at": "2021-11-28T01:34:49.405000Z",
"spacegroup": 8
},
{
"id": "mp-568812",
"created_at": "2022-09-04T14:40:04.435408Z",
"structure_string": "Cd4 H64 C16 N8 Cl16\n1.0\n7.483713 0.000000 0.000000\n0.000000 7.596258 0.000000\n0.000000 0.000000 22.707600\nCd H C N Cl\n4 64 16 8 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.193607 0.972442 0.288298 H\n0.008812 0.325445 0.214576 H\n0.835062 0.012295 0.599585 H\n0.496387 0.656292 0.398074 H\n0.317551 0.954464 0.160542 H\n0.508812 0.174555 0.214576 H\n0.996387 0.843708 0.398074 H\n0.497787 0.802316 0.158924 H\n0.502498 0.973471 0.254507 H\n0.491188 0.825445 0.785424 H\n0.335062 0.487705 0.599585 H\n0.693607 0.527558 0.288298 H\n0.002213 0.302316 0.841076 H\n0.991188 0.174555 0.714576 H\n0.306393 0.972442 0.788298 H\n0.003613 0.156292 0.601926 H\n0.806393 0.027558 0.711702 H\n0.693607 0.027558 0.211702 H\n0.003613 0.656292 0.898074 H\n0.497502 0.026529 0.745493 H\n0.182449 0.954464 0.660542 H\n0.966212 0.042129 0.431421 H\n0.193607 0.472442 0.211702 H\n0.317551 0.454464 0.339458 H\n0.497502 0.526529 0.754507 H\n0.966212 0.542129 0.068579 H\n0.033788 0.457871 0.931421 H\n0.664938 0.512295 0.400415 H\n0.491188 0.325445 0.714576 H\n0.497787 0.302316 0.341076 H\n0.503613 0.843708 0.898074 H\n0.164938 0.487705 0.099585 H\n0.164938 0.987705 0.400415 H\n0.806393 0.527558 0.788298 H\n0.502498 0.473471 0.245493 H\n0.997502 0.973471 0.754507 H\n0.466212 0.957871 0.068579 H\n0.502213 0.197684 0.841076 H\n0.466212 0.457871 0.431421 H\n0.502213 0.697684 0.658924 H\n0.533788 0.042129 0.931421 H\n0.033788 0.957871 0.568579 H\n0.835062 0.512295 0.900415 H\n0.682449 0.045536 0.839458 H\n0.817551 0.045536 0.339458 H\n0.997787 0.197684 0.341076 H\n0.008812 0.825445 0.285424 H\n0.817551 0.545536 0.160542 H\n0.182449 0.454464 0.839458 H\n0.533788 0.542129 0.568579 H\n0.002498 0.026529 0.245493 H\n0.002498 0.526529 0.254507 H\n0.664938 0.012295 0.099585 H\n0.496387 0.156292 0.101926 H\n0.503613 0.343708 0.601926 H\n0.682449 0.545536 0.660542 H\n0.335062 0.987705 0.900415 H\n0.991188 0.674555 0.785424 H\n0.996387 0.343708 0.101926 H\n0.508812 0.674555 0.285424 H\n0.306393 0.472442 0.711702 H\n0.002213 0.802316 0.658924 H\n0.997787 0.697684 0.158924 H\n0.997502 0.473471 0.745493 H\n0.547104 0.535016 0.286714 C\n0.047104 0.964984 0.286714 C\n0.047104 0.464984 0.213286 C\n0.952896 0.535016 0.786714 C\n0.963849 0.557118 0.160621 C\n0.036151 0.942882 0.660621 C\n0.452896 0.964984 0.786714 C\n0.963849 0.057118 0.339379 C\n0.952896 0.035016 0.713286 C\n0.452896 0.464984 0.713286 C\n0.536151 0.057118 0.839379 C\n0.463849 0.442882 0.339379 C\n0.547104 0.035016 0.213286 C\n0.463849 0.942882 0.160621 C\n0.036151 0.442882 0.839379 C\n0.536151 0.557118 0.660621 C\n0.526945 0.022076 0.103940 N\n0.973055 0.522076 0.896060 N\n0.526945 0.522076 0.396060 N\n0.473055 0.477924 0.603940 N\n0.473055 0.977924 0.896060 N\n0.973055 0.022076 0.603940 N\n0.026945 0.977924 0.396060 N\n0.026945 0.477924 0.103940 N\n0.028547 0.443802 0.612762 Cl\n0.214435 0.787252 0.516786 Cl\n0.785565 0.212748 0.483214 Cl\n0.285565 0.787252 0.016786 Cl\n0.528547 0.056198 0.612762 Cl\n0.285565 0.287252 0.483214 Cl\n0.785565 0.712748 0.016786 Cl\n0.714435 0.712748 0.516786 Cl\n0.528547 0.556198 0.887238 Cl\n0.971453 0.556198 0.387238 Cl\n0.471453 0.943802 0.387238 Cl\n0.214435 0.287252 0.983214 Cl\n0.471453 0.443802 0.112762 Cl\n0.714435 0.212748 0.983214 Cl\n0.971453 0.056198 0.112762 Cl\n0.028547 0.943802 0.887238 Cl\n",
"nsites": 108,
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],
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"volume": 1290.8865211652248,
"volume_molar": 7.198055866336762,
"formula_full": "Cd4 H64 C16 N8 Cl16",
"formula_reduced": "CdH16C4(NCl2)2",
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"energy": -526.05014965,
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"updated_at": "2021-11-28T01:34:46.489000Z",
"spacegroup": 61
},
{
"id": "mp-1183196",
"created_at": "2022-09-04T14:40:04.444676Z",
"structure_string": "Ac1 Yb1 Ag2\n1.0\n0.000000 3.835162 3.835162\n3.835162 0.000000 3.835162\n3.835162 3.835162 0.000000\nAc Yb Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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},
{
"id": "mp-1175196",
"created_at": "2022-09-04T14:40:04.448478Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.473148 -2.551567 0.000000\n1.473148 2.551567 0.000000\n0.000000 0.000000 29.268656\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.000000 0.254022 Li\n0.333333 0.666667 0.420560 Li\n0.666667 0.333333 0.581128 Li\n0.000000 0.000000 0.748213 Li\n0.333333 0.666667 0.912934 Li\n0.666667 0.333333 0.083406 Li\n0.000000 0.000000 0.499863 Li\n0.000000 0.000000 0.999670 Mn\n0.333333 0.666667 0.167170 Mn\n0.666667 0.333333 0.333547 Co\n0.333333 0.666667 0.666700 Co\n0.666667 0.333333 0.832924 Co\n0.000000 0.000000 0.367350 O\n0.333333 0.666667 0.541778 O\n0.666667 0.333333 0.706247 O\n0.000000 0.000000 0.870676 O\n0.333333 0.666667 0.038693 O\n0.666667 0.333333 0.204866 O\n0.000000 0.000000 0.127991 O\n0.333333 0.666667 0.295713 O\n0.666667 0.333333 0.457571 O\n0.000000 0.000000 0.629591 O\n0.333333 0.666667 0.797650 O\n0.666667 0.333333 0.961737 O\n",
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"density": 6.673079821805148,
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"formula_full": "In2 Hg5 Te8",
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