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{
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{
"id": "mp-1371936",
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"structure_string": "Zn4 Bi4 F20\n1.0\n10.776043 0.000000 0.000000\n0.000000 5.568739 0.000000\n0.000000 2.752721 8.133380\nZn Bi F\n4 4 20\ndirect\n0.992532 0.498485 0.776808 Zn\n0.492532 0.501515 0.723192 Zn\n0.007468 0.501515 0.223192 Zn\n0.507468 0.498485 0.276808 Zn\n0.757789 0.090536 0.608406 Bi\n0.257789 0.909464 0.891594 Bi\n0.242211 0.909464 0.391594 Bi\n0.742211 0.090536 0.108406 Bi\n0.891573 0.394232 0.610748 F\n0.391573 0.605768 0.889252 F\n0.108427 0.605768 0.389252 F\n0.608427 0.394232 0.110748 F\n0.603187 0.363453 0.489034 F\n0.103187 0.636547 0.010966 F\n0.396813 0.636547 0.510966 F\n0.896813 0.363453 0.989034 F\n0.425747 0.162344 0.792394 F\n0.925747 0.837656 0.707606 F\n0.574253 0.837656 0.207606 F\n0.074253 0.162344 0.292394 F\n0.127508 0.261894 0.819068 F\n0.627508 0.738106 0.680932 F\n0.872492 0.738106 0.180932 F\n0.372492 0.261894 0.319068 F\n0.687695 0.176967 0.835409 F\n0.187695 0.823033 0.664591 F\n0.312305 0.823033 0.164591 F\n0.812305 0.176967 0.335409 F\n",
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{
"id": "mp-758791",
"created_at": "2022-09-04T14:40:53.618485Z",
"structure_string": "Li10 Mn10 O24\n1.0\n5.029705 0.000000 0.000000\n-2.426551 4.430239 0.000000\n-1.189681 -1.600145 19.656857\nLi Mn O\n10 10 24\ndirect\n0.077590 0.900514 0.265336 Li\n0.128496 0.621934 0.375058 Li\n0.275471 0.779012 0.764268 Li\n0.582304 0.394931 0.765854 Li\n0.472198 0.975202 0.485878 Li\n0.621465 0.125823 0.875362 Li\n0.853832 0.665750 0.484125 Li\n0.968945 0.475335 0.985511 Li\n0.772864 0.282167 0.264307 Li\n0.666833 0.858332 0.985020 Li\n0.211641 0.038253 0.624873 Mn\n0.450572 0.299699 0.374856 Mn\n0.959055 0.800823 0.874870 Mn\n0.377806 0.872320 0.125256 Mn\n0.710735 0.536791 0.124392 Mn\n0.286329 0.453107 0.875286 Mn\n0.044923 0.208339 0.125292 Mn\n0.879458 0.370388 0.625202 Mn\n0.542617 0.707339 0.625038 Mn\n0.787551 0.961779 0.374904 Mn\n0.258296 0.106922 0.822407 O\n0.142224 0.997871 0.427820 O\n0.523807 0.352595 0.575119 O\n0.026810 0.526550 0.180510 O\n0.654655 0.517479 0.929325 O\n0.280934 0.775043 0.930304 O\n0.222278 0.727402 0.568802 O\n0.401323 0.222012 0.174565 O\n0.750217 0.610253 0.322030 O\n0.525127 0.024010 0.681120 O\n0.900685 0.724826 0.675001 O\n0.461036 0.982179 0.319669 O\n0.088284 0.244424 0.320654 O\n0.242245 0.397034 0.675302 O\n0.008256 0.847699 0.073851 O\n0.770951 0.286249 0.430102 O\n0.727726 0.217534 0.069143 O\n0.964815 0.478894 0.819903 O\n0.590372 0.735893 0.820809 O\n0.354658 0.523855 0.075497 O\n0.507143 0.659125 0.429079 O\n0.849397 0.010326 0.574717 O\n0.986971 0.146712 0.927735 O\n0.748511 0.897143 0.176086 O\n",
"nsites": 44,
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"elements": [
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"density": 3.8016252399917136,
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"volume": 438.0097197796025,
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"formula_full": "Li10 Mn10 O24",
"formula_reduced": "Li5Mn5O12",
"formula_anonymous": "A5B5C12",
"energy": -319.39434115,
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"updated_at": "2021-11-28T01:35:22.622000Z",
"spacegroup": 1
},
{
"id": "mp-759968",
"created_at": "2022-09-04T14:40:53.619442Z",
"structure_string": "Na4 Bi2 O6\n1.0\n5.037451 3.031577 0.000000\n-5.037451 3.031577 0.000000\n0.000000 2.151156 5.473444\nNa Bi O\n4 2 6\ndirect\n0.917868 0.082132 0.250000 Na\n0.244529 0.755471 0.250000 Na\n0.755471 0.244529 0.750000 Na\n0.082132 0.917868 0.750000 Na\n0.590932 0.409068 0.250000 Bi\n0.409068 0.590932 0.750000 Bi\n0.218832 0.355227 0.501537 O\n0.355227 0.218832 0.001537 O\n0.500000 0.000000 0.500000 O\n0.781168 0.644773 0.498463 O\n0.000000 0.500000 0.000000 O\n0.644773 0.781168 0.998463 O\n",
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"chemical_system": "Bi-Na-O",
"density": 6.018546272683181,
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"volume": 167.17453080210885,
"volume_molar": 8.38957129981046,
"formula_full": "Na4 Bi2 O6",
"formula_reduced": "Na2BiO3",
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"energy": -63.50051383,
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"updated_at": "2021-11-28T01:35:02.308000Z",
"spacegroup": 15
},
{
"id": "mp-1025149",
"created_at": "2022-09-04T14:40:53.624913Z",
"structure_string": "Ti4 B2\n1.0\n-2.829069 2.829069 2.368265\n2.829069 -2.829069 2.368265\n2.829069 2.829069 -2.368265\nTi B\n4 2\ndirect\n0.664400 0.164400 0.828800 Ti\n0.335600 0.835600 0.171200 Ti\n0.835600 0.664400 0.500000 Ti\n0.164400 0.335600 0.500000 Ti\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n",
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],
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"density": 4.6669677421906,
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"volume": 75.81888053413137,
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"formula_full": "Ti4 B2",
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"formula_anonymous": "AB2",
"energy": -47.30716452,
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"updated_at": "2021-11-28T01:34:57.888000Z",
"spacegroup": 140
},
{
"id": "mp-22584",
"created_at": "2022-09-04T14:40:53.661486Z",
"structure_string": "Li2 Mn4 O8\n1.0\n0.000000 4.211237 4.211237\n4.211237 0.000000 4.211237\n4.211237 4.211237 0.000000\nLi Mn O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.625000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.914424 0.361859 0.361859 O\n0.361859 0.914424 0.361859 O\n0.361859 0.361859 0.914424 O\n0.361859 0.361859 0.361859 O\n0.335576 0.888141 0.888141 O\n0.888141 0.335576 0.888141 O\n0.888141 0.888141 0.335576 O\n0.888141 0.888141 0.888141 O\n",
"nsites": 14,
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"volume": 149.36850892605455,
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"formula_full": "Li2 Mn4 O8",
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},
{
"id": "mp-1219046",
"created_at": "2022-09-04T14:40:53.666073Z",
"structure_string": "Sn4 Sb2 S4 I6\n1.0\n2.163719 -7.469086 0.000000\n2.163719 7.469086 0.000000\n0.000000 0.000000 17.461303\nSn Sb S I\n4 2 4 6\ndirect\n0.870720 0.129280 0.493796 Sn\n0.140246 0.859754 0.524104 Sn\n0.859754 0.140246 0.024104 Sn\n0.129280 0.870720 0.993796 Sn\n0.209569 0.790431 0.290295 Sb\n0.790431 0.209569 0.790295 Sb\n0.272548 0.727452 0.419223 S\n0.729271 0.270729 0.578826 S\n0.270729 0.729271 0.078826 S\n0.727452 0.272548 0.919223 S\n0.845470 0.154530 0.249337 I\n0.154530 0.845470 0.749337 I\n0.573582 0.426418 0.349858 I\n0.442973 0.557027 0.610470 I\n0.557027 0.442973 0.110470 I\n0.426418 0.573582 0.849858 I\n",
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{
"id": "mp-579861",
"created_at": "2022-09-04T14:41:00.674233Z",
"structure_string": "Rb8 Mo42 S50\n1.0\n9.314710 -0.030792 27.010872\n4.501115 8.155044 27.010872\n-0.052364 -0.030792 28.571809\nRb Mo S\n8 42 50\ndirect\n0.100850 0.100850 0.100850 Rb\n0.660134 0.660134 0.660134 Rb\n0.839866 0.839866 0.839866 Rb\n0.899150 0.899150 0.899150 Rb\n0.399150 0.399150 0.399150 Rb\n0.160134 0.160134 0.160134 Rb\n0.339866 0.339866 0.339866 Rb\n0.600850 0.600850 0.600850 Rb\n0.480659 0.610281 0.288317 Mo\n0.389719 0.711683 0.519341 Mo\n0.889719 0.019341 0.211683 Mo\n0.711683 0.519341 0.389719 Mo\n0.331332 0.659281 0.470372 Mo\n0.085460 0.414540 0.250000 Mo\n0.250000 0.085460 0.414540 Mo\n0.980659 0.788317 0.110281 Mo\n0.110281 0.980659 0.788317 Mo\n0.659281 0.470372 0.331332 Mo\n0.054871 0.230801 0.382434 Mo\n0.831332 0.970372 0.159281 Mo\n0.159281 0.831332 0.970372 Mo\n0.519341 0.389719 0.711683 Mo\n0.117566 0.269199 0.445129 Mo\n0.269199 0.445129 0.117566 Mo\n0.288317 0.480659 0.610281 Mo\n0.414540 0.250000 0.085460 Mo\n0.019341 0.211683 0.889719 Mo\n0.470372 0.331332 0.659281 Mo\n0.945129 0.769199 0.617566 Mo\n0.554871 0.882434 0.730801 Mo\n0.750000 0.914540 0.585460 Mo\n0.668668 0.340719 0.529628 Mo\n0.610281 0.288317 0.480659 Mo\n0.617566 0.945129 0.769199 Mo\n0.730801 0.554871 0.882434 Mo\n0.882434 0.730801 0.554871 Mo\n0.585460 0.750000 0.914540 Mo\n0.914540 0.585460 0.750000 Mo\n0.788317 0.110281 0.980659 Mo\n0.970372 0.159281 0.831332 Mo\n0.340719 0.529628 0.668668 Mo\n0.029628 0.840719 0.168668 Mo\n0.382434 0.054871 0.230801 Mo\n0.529628 0.668668 0.340719 Mo\n0.769199 0.617566 0.945129 Mo\n0.168668 0.029628 0.840719 Mo\n0.445129 0.117566 0.269199 Mo\n0.230801 0.382434 0.054871 Mo\n0.211683 0.889719 0.019341 Mo\n0.840719 0.168668 0.029628 Mo\n0.828815 0.483464 0.228382 S\n0.437742 0.437742 0.437742 S\n0.728382 0.983464 0.328815 S\n0.209021 0.936713 0.530470 S\n0.983464 0.328815 0.728382 S\n0.320218 0.073843 0.719466 S\n0.969530 0.563287 0.290979 S\n0.671185 0.271618 0.016536 S\n0.062258 0.062258 0.062258 S\n0.299289 0.299289 0.299289 S\n0.550346 0.949654 0.250000 S\n0.573843 0.820218 0.219466 S\n0.530470 0.209021 0.936713 S\n0.030470 0.436713 0.709021 S\n0.719466 0.320218 0.073843 S\n0.949654 0.250000 0.550346 S\n0.063287 0.469530 0.790979 S\n0.200711 0.200711 0.200711 S\n0.469530 0.790979 0.063287 S\n0.937742 0.937742 0.937742 S\n0.290979 0.969530 0.563287 S\n0.426157 0.179782 0.780534 S\n0.179782 0.780534 0.426157 S\n0.709021 0.030470 0.436713 S\n0.449654 0.050346 0.750000 S\n0.171185 0.516536 0.771618 S\n0.936713 0.530470 0.209021 S\n0.820218 0.219466 0.573843 S\n0.328815 0.728382 0.983464 S\n0.483464 0.228382 0.828815 S\n0.790979 0.063287 0.469530 S\n0.780534 0.426157 0.179782 S\n0.250000 0.550346 0.949654 S\n0.516536 0.771618 0.171185 S\n0.562258 0.562258 0.562258 S\n0.771618 0.171185 0.516536 S\n0.926157 0.280534 0.679782 S\n0.750000 0.449654 0.050346 S\n0.050346 0.750000 0.449654 S\n0.219466 0.573843 0.820218 S\n0.799289 0.799289 0.799289 S\n0.271618 0.016536 0.671185 S\n0.073843 0.719466 0.320218 S\n0.436713 0.709021 0.030470 S\n0.700711 0.700711 0.700711 S\n0.563287 0.290979 0.969530 S\n0.280534 0.679782 0.926157 S\n0.228382 0.828815 0.483464 S\n0.016536 0.671185 0.271618 S\n0.679782 0.926157 0.280534 S\n",
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{
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"structure_string": "Zr2 S6\n1.0\n3.658647 0.000000 0.000000\n0.000000 5.201951 0.000000\n0.000000 1.142591 9.683368\nZr S\n2 6\ndirect\n0.250000 0.718427 0.643309 Zr\n0.750000 0.281573 0.356691 Zr\n0.250000 0.117284 0.193771 S\n0.750000 0.882716 0.806229 S\n0.750000 0.761088 0.449361 S\n0.250000 0.238912 0.550639 S\n0.750000 0.483746 0.807234 S\n0.250000 0.516254 0.192766 S\n",
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{
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"structure_string": "C6 N6 Cl6\n1.0\n3.833649 6.631123 0.000000\n-3.833649 6.631123 0.000000\n0.000000 3.924701 7.285740\nC N Cl\n6 6 6\ndirect\n0.156723 0.843277 0.750000 C\n0.495670 0.677921 0.740896 C\n0.504330 0.322079 0.259104 C\n0.322079 0.504330 0.759104 C\n0.843277 0.156723 0.250000 C\n0.677921 0.495670 0.240896 C\n0.495331 0.504669 0.250000 N\n0.504669 0.495331 0.750000 N\n0.857701 0.327671 0.240708 N\n0.142299 0.672329 0.759292 N\n0.327671 0.857701 0.740708 N\n0.672329 0.142299 0.259292 N\n0.933470 0.066530 0.750000 Cl\n0.066530 0.933470 0.250000 Cl\n0.680722 0.722715 0.229532 Cl\n0.277285 0.319278 0.270468 Cl\n0.319278 0.277285 0.770468 Cl\n0.722715 0.680722 0.729532 Cl\n",
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}