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{
"id": "mp-1234106",
"created_at": "2022-09-04T14:47:21.872531Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.889348 -0.200610 0.404397\n-0.197076 6.023012 -0.158301\n0.560625 -0.219984 9.059059\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.544066 0.436379 0.766304 La\n0.079674 0.057469 0.301389 La\n0.149942 0.500968 0.522946 Mg\n0.708590 0.445517 0.419274 Co\n0.489371 0.010544 0.950880 Co\n0.011084 0.475532 0.975899 Sb\n0.536935 0.981482 0.521489 Sb\n0.494414 0.623974 0.167912 Pb\n0.986628 0.944404 0.748088 Pb\n0.682681 0.956105 0.310757 O\n0.130574 0.523305 0.754302 O\n0.406359 0.036194 0.736329 O\n0.017704 0.434999 0.327828 O\n0.243337 0.823762 0.478189 O\n0.660334 0.726669 0.930157 O\n0.809117 0.191741 0.567319 O\n0.296203 0.317689 0.997067 O\n0.402103 0.279972 0.474737 O\n0.784150 0.226736 0.919517 O\n0.682411 0.701172 0.568828 O\n0.265275 0.867888 0.102455 O\n",
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{
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"structure_string": "Na24 Nb8 H8 O16 F56\n1.0\n6.823938 0.000000 0.000000\n0.000000 14.320456 0.000000\n0.000000 0.000000 15.246634\nNa Nb H O F\n24 8 8 16 56\ndirect\n0.198220 0.342343 0.734748 Na\n0.301780 0.842343 0.765252 Na\n0.698220 0.657657 0.765252 Na\n0.801780 0.157657 0.734748 Na\n0.801780 0.657657 0.265252 Na\n0.698220 0.157657 0.234748 Na\n0.301780 0.342343 0.234748 Na\n0.198220 0.842343 0.265252 Na\n0.262264 0.066911 0.626876 Na\n0.237736 0.566911 0.873124 Na\n0.762264 0.933089 0.873124 Na\n0.737736 0.433089 0.626876 Na\n0.737736 0.933089 0.373124 Na\n0.762264 0.433089 0.126876 Na\n0.237736 0.066911 0.126876 Na\n0.262264 0.566911 0.373124 Na\n0.278665 0.361462 0.498392 Na\n0.221335 0.861462 0.001608 Na\n0.778665 0.638538 0.001608 Na\n0.721335 0.138538 0.498392 Na\n0.721335 0.638538 0.501608 Na\n0.778665 0.138538 0.998392 Na\n0.221335 0.361462 0.998392 Na\n0.278665 0.861462 0.501608 Na\n0.251336 0.103776 0.868515 Nb\n0.248664 0.603776 0.631485 Nb\n0.751336 0.896224 0.631485 Nb\n0.748664 0.396224 0.868515 Nb\n0.748664 0.896224 0.131485 Nb\n0.751336 0.396224 0.368515 Nb\n0.248664 0.103776 0.368515 Nb\n0.251336 0.603776 0.131485 Nb\n0.500000 0.250000 0.622181 H\n0.000000 0.750000 0.877819 H\n0.500000 0.750000 0.377819 H\n0.000000 0.250000 0.122181 H\n0.000000 0.250000 0.597799 H\n0.500000 0.750000 0.902201 H\n0.000000 0.750000 0.402201 H\n0.500000 0.250000 0.097799 H\n0.527057 0.074944 0.899895 O\n0.972943 0.574944 0.600105 O\n0.027057 0.925056 0.600105 O\n0.472943 0.425056 0.899895 O\n0.472943 0.925056 0.100105 O\n0.027057 0.425056 0.399895 O\n0.972943 0.074944 0.399895 O\n0.527057 0.574944 0.100105 O\n0.512208 0.142601 0.827443 O\n0.987792 0.642601 0.672557 O\n0.012208 0.857399 0.672557 O\n0.487792 0.357399 0.827443 O\n0.487792 0.857399 0.172557 O\n0.012208 0.357399 0.327443 O\n0.987792 0.142601 0.327443 O\n0.512208 0.642601 0.172557 O\n0.174813 0.184574 0.764536 F\n0.325187 0.684573 0.735464 F\n0.674813 0.815427 0.735464 F\n0.825187 0.315426 0.764536 F\n0.825187 0.815427 0.235464 F\n0.674813 0.315426 0.264536 F\n0.325187 0.184574 0.264536 F\n0.174813 0.684573 0.235464 F\n0.211064 0.020023 0.973754 F\n0.288936 0.520023 0.526246 F\n0.711064 0.979977 0.526246 F\n0.788936 0.479977 0.973754 F\n0.788936 0.979977 0.026246 F\n0.711064 0.479977 0.473754 F\n0.288936 0.020023 0.473754 F\n0.211064 0.520023 0.026246 F\n0.210936 0.210310 0.946852 F\n0.289064 0.710310 0.553148 F\n0.710936 0.789690 0.553148 F\n0.789064 0.289690 0.946852 F\n0.789064 0.789690 0.053148 F\n0.710936 0.289690 0.446852 F\n0.289064 0.210310 0.446852 F\n0.210936 0.710310 0.053148 F\n0.239966 0.999293 0.783052 F\n0.260034 0.499293 0.716948 F\n0.739966 0.000707 0.716948 F\n0.760034 0.500707 0.783052 F\n0.760034 0.000707 0.216948 F\n0.739966 0.500707 0.283052 F\n0.260034 0.999293 0.283052 F\n0.239966 0.499293 0.216948 F\n0.951027 0.089742 0.868373 F\n0.548973 0.589742 0.631627 F\n0.451027 0.910258 0.631627 F\n0.048973 0.410258 0.868373 F\n0.048973 0.910258 0.131627 F\n0.451027 0.410258 0.368373 F\n0.548973 0.089742 0.368373 F\n0.951027 0.589742 0.131627 F\n0.468709 0.329073 0.621630 F\n0.031291 0.829073 0.878370 F\n0.968709 0.670927 0.878370 F\n0.531291 0.170927 0.621630 F\n0.531291 0.670927 0.378370 F\n0.968709 0.170927 0.121630 F\n0.031291 0.329073 0.121630 F\n0.468709 0.829073 0.378370 F\n0.024279 0.329803 0.599488 F\n0.475721 0.829803 0.900512 F\n0.524279 0.670197 0.900512 F\n0.975721 0.170197 0.599488 F\n0.975721 0.670197 0.400512 F\n0.524279 0.170197 0.099488 F\n0.475721 0.329803 0.099488 F\n0.024279 0.829803 0.400512 F\n",
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"formula_full": "Na24 Nb8 H8 O16 F56",
"formula_reduced": "Na3NbHO2F7",
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"energy": -630.14101683,
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"spacegroup": 60
},
{
"id": "mp-988",
"created_at": "2022-09-04T14:47:21.887900Z",
"structure_string": "Si6 N8\n1.0\n3.830154 -6.634021 0.000000\n3.830154 6.634021 0.000000\n0.000000 0.000000 2.925085\nSi N\n6 8\ndirect\n0.231244 0.825137 0.750000 Si\n0.406107 0.231244 0.250000 Si\n0.825137 0.593893 0.250000 Si\n0.174863 0.406107 0.750000 Si\n0.593893 0.768756 0.750000 Si\n0.768756 0.174863 0.250000 Si\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.969321 0.670057 0.750000 N\n0.299264 0.969321 0.250000 N\n0.670057 0.700736 0.250000 N\n0.329943 0.299264 0.750000 N\n0.030679 0.329943 0.250000 N\n0.700736 0.030679 0.750000 N\n",
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"volume": 148.64885368977068,
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"formula_full": "Si6 N8",
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{
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"created_at": "2022-09-04T14:47:21.889621Z",
"structure_string": "Nb8 Fe2 S16\n1.0\n3.323320 -5.756159 0.000000\n3.323320 5.756159 0.000000\n0.000000 0.000000 11.679464\nNb Fe S\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.493737 0.987475 0.750000 Nb\n0.012525 0.506263 0.750000 Nb\n0.493737 0.506263 0.750000 Nb\n0.506263 0.012525 0.250000 Nb\n0.987475 0.493737 0.250000 Nb\n0.506263 0.493737 0.250000 Nb\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.888025 S\n0.666667 0.333333 0.111975 S\n0.666667 0.333333 0.388025 S\n0.333333 0.666667 0.611975 S\n0.835624 0.671248 0.884742 S\n0.328752 0.164376 0.884742 S\n0.835624 0.164376 0.884742 S\n0.164376 0.328752 0.115258 S\n0.671248 0.835624 0.115258 S\n0.164376 0.835624 0.115258 S\n0.164376 0.328752 0.384742 S\n0.671248 0.835624 0.384742 S\n0.164376 0.835624 0.384742 S\n0.835624 0.671248 0.615258 S\n0.328752 0.164376 0.615258 S\n0.835624 0.164376 0.615258 S\n",
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{
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"structure_string": "La4 Hf4 O14\n1.0\n0.000000 5.333294 5.333294\n5.333294 0.000000 5.333294\n5.333294 5.333294 0.000000\nLa Hf O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 La\n0.625000 0.625000 0.625000 La\n0.125000 0.625000 0.625000 La\n0.625000 0.125000 0.625000 La\n0.125000 0.125000 0.125000 Hf\n0.625000 0.125000 0.125000 Hf\n0.125000 0.625000 0.125000 Hf\n0.125000 0.125000 0.625000 Hf\n0.761615 0.761615 0.238385 O\n0.761615 0.238385 0.238385 O\n0.238385 0.761615 0.238385 O\n0.238385 0.238385 0.761615 O\n0.011615 0.488385 0.011615 O\n0.488385 0.011615 0.011615 O\n0.488385 0.011615 0.488385 O\n0.250000 0.250000 0.250000 O\n0.011615 0.488385 0.488385 O\n0.238385 0.761615 0.761615 O\n0.761615 0.238385 0.761615 O\n0.000000 0.000000 0.000000 O\n0.488385 0.488385 0.011615 O\n0.011615 0.011615 0.488385 O\n",
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{
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"structure_string": "Ti1 Mn2 Cr1\n1.0\n-5.055693 5.160719 7.144560\n5.055693 -5.160719 7.144560\n5.055693 5.160719 -7.144560\nTi Mn Cr\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.227933 0.000000 0.227933 Mn\n0.772067 0.000000 0.772067 Mn\n0.500000 0.000000 0.500000 Cr\n",
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{
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.422466 4.920136 0.000000\n-4.422466 4.920136 0.000000\n0.000000 0.826488 4.951841\nLi Mn Co O\n7 2 3 12\ndirect\n0.742573 0.741943 0.751632 Li\n0.420326 0.094682 0.740622 Li\n0.092327 0.416765 0.750928 Li\n0.258057 0.257427 0.248368 Li\n0.905318 0.579674 0.259378 Li\n0.583235 0.907673 0.249072 Li\n0.499674 0.500326 0.500000 Li\n0.999452 0.000548 0.000000 Mn\n0.167195 0.832805 0.500000 Mn\n0.661660 0.338340 0.000000 Co\n0.344153 0.655847 0.000000 Co\n0.818762 0.181238 0.500000 Co\n0.114726 0.103869 0.639955 O\n0.797927 0.439741 0.637810 O\n0.427804 0.793379 0.636939 O\n0.619735 0.617541 0.113870 O\n0.267544 0.953601 0.142331 O\n0.957545 0.269882 0.124298 O\n0.382459 0.380265 0.886130 O\n0.046399 0.732456 0.857669 O\n0.730118 0.042455 0.875702 O\n0.896131 0.885274 0.360045 O\n0.560259 0.202073 0.362190 O\n0.206621 0.572196 0.363061 O\n",
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{
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"structure_string": "Li4 Mn2 Ni3 Sn3 O16\n1.0\n3.040464 5.213655 0.000000\n-3.040464 5.213655 0.000000\n0.000000 0.024264 9.537999\nLi Mn Ni Sn O\n4 2 3 3 16\ndirect\n0.328498 0.328498 0.109245 Li\n0.017858 0.017858 0.011584 Li\n0.012551 0.012551 0.500085 Li\n0.665188 0.665188 0.600357 Li\n0.328897 0.328897 0.511209 Mn\n0.657406 0.657406 0.019426 Mn\n0.169541 0.169541 0.786482 Ni\n0.826620 0.340833 0.287727 Ni\n0.340833 0.826620 0.287727 Ni\n0.659165 0.168828 0.788174 Sn\n0.168828 0.659165 0.788174 Sn\n0.829352 0.829352 0.287985 Sn\n0.663759 0.169171 0.405041 O\n0.480350 0.480350 0.648857 O\n0.329771 0.329771 0.903045 O\n0.002709 0.002709 0.687895 O\n0.009302 0.009302 0.199580 O\n0.169171 0.663759 0.405041 O\n0.478534 0.041470 0.646576 O\n0.041470 0.478534 0.646576 O\n0.832029 0.832029 0.908782 O\n0.174231 0.174231 0.400721 O\n0.952374 0.517401 0.150231 O\n0.517401 0.952374 0.150231 O\n0.657532 0.657532 0.393303 O\n0.826501 0.339796 0.907101 O\n0.519128 0.519128 0.153886 O\n0.339796 0.826501 0.907101 O\n",
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"elements": [
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],
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"volume_molar": 6.503726869741421,
"formula_full": "Li4 Mn2 Ni3 Sn3 O16",
"formula_reduced": "Li4Mn2Ni3Sn3O16",
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"spacegroup": 8
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{
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"structure_string": "Mn1 S2\n1.0\n7.404182 -1.675890 0.000000\n7.404182 1.675890 0.000000\n7.024855 0.000000 2.877834\nMn S\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.393303 0.393303 0.393303 S\n0.606697 0.606697 0.606697 S\n",
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"elements": [
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"density_atomic": 0.04200518722725515,
"volume": 71.41975070291899,
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"formula_full": "Mn1 S2",
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"updated_at": "2021-11-28T01:38:04.472000Z",
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},
{
"id": "mp-1225431",
"created_at": "2022-09-04T14:47:21.888513Z",
"structure_string": "Eu2 As3 Pt1\n1.0\n2.214950 -3.836406 0.000000\n2.214950 3.836406 0.000000\n0.000000 0.000000 8.468653\nEu As Pt\n2 3 1\ndirect\n0.333333 0.666667 0.241715 Eu\n0.333333 0.666667 0.758285 Eu\n0.666667 0.333333 0.500000 As\n0.000000 0.000000 0.000000 As\n0.000000 0.000000 0.500000 As\n0.666667 0.333333 0.000000 Pt\n",
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"elements": [
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"Pt"
],
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"density": 8.350662530750053,
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"volume": 143.92386801323465,
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"formula_full": "Eu2 As3 Pt1",
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"energy": -45.94080624,
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"updated_at": "2021-11-28T01:38:07.495000Z",
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},
{
"id": "mp-1025472",
"created_at": "2022-09-04T14:47:21.895324Z",
"structure_string": "Np2 Te6\n1.0\n2.029740 -14.216190 0.000000\n2.029740 14.216190 0.000000\n0.000000 0.000000 4.501749\nNp Te\n2 6\ndirect\n0.958852 0.041148 0.250000 Np\n0.041148 0.958852 0.750000 Np\n0.840188 0.159812 0.250000 Te\n0.159812 0.840188 0.750000 Te\n0.686097 0.313903 0.250000 Te\n0.313903 0.686097 0.750000 Te\n0.556877 0.443123 0.250000 Te\n0.443123 0.556877 0.750000 Te\n",
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],
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"density": 7.923111413916492,
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"volume": 259.7974607982781,
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"formula_full": "Np2 Te6",
"formula_reduced": "NpTe3",
"formula_anonymous": "AB3",
"energy": -48.92068904,
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"updated_at": "2021-11-28T01:38:07.164000Z",
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}
]
}