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{
"id": "mp-2358",
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"structure_string": "Sm2 Al4\n1.0\n0.000000 3.989058 3.989058\n3.989058 0.000000 3.989058\n3.989058 3.989058 0.000000\nSm Al\n2 4\ndirect\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Sm\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n",
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{
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{
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"created_at": "2022-09-04T14:48:10.920493Z",
"structure_string": "Rb3 Gd1\n1.0\n5.742953 0.000000 0.000000\n0.000000 5.742953 0.000000\n0.000000 0.000000 5.742953\nRb Gd\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Gd\n",
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"spacegroup": 221
},
{
"id": "mp-1217653",
"created_at": "2022-09-04T14:48:10.913748Z",
"structure_string": "Tb6 Ga19 Pd3\n1.0\n4.263908 0.000000 0.000000\n-2.131953 -6.202989 4.907518\n2.131953 -6.250699 -14.786323\nTb Ga Pd\n6 19 3\ndirect\n0.250995 0.750250 0.248260 Tb\n0.749305 0.249544 0.750934 Tb\n0.399186 0.204640 0.406268 Tb\n0.908270 0.721407 0.904867 Tb\n0.092368 0.279258 0.094522 Tb\n0.598498 0.792703 0.595708 Tb\n0.176180 0.811741 0.459380 Ga\n0.681033 0.317425 0.955360 Ga\n0.318393 0.677362 0.040576 Ga\n0.822572 0.187918 0.542775 Ga\n0.458309 0.099339 0.182720 Ga\n0.959551 0.595965 0.676862 Ga\n0.039965 0.404757 0.324827 Ga\n0.544668 0.907868 0.818533 Ga\n0.731179 0.570703 0.108346 Ga\n0.238280 0.082111 0.605550 Ga\n0.759620 0.916743 0.397503 Ga\n0.266656 0.423847 0.890535 Ga\n0.604745 0.449228 0.239738 Ga\n0.107478 0.948164 0.733207 Ga\n0.890175 0.048828 0.268478 Ga\n0.395116 0.552390 0.762159 Ga\n0.506483 0.006685 0.993718 Ga\n0.999506 0.499661 0.500648 Ga\n0.898204 0.897373 0.100965 Ga\n0.404065 0.405127 0.596996 Pd\n0.595729 0.594953 0.403496 Pd\n0.103471 0.104012 0.897071 Pd\n",
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"volume": 521.8802384034484,
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"updated_at": "2021-11-28T01:38:24.623000Z",
"spacegroup": 8
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{
"id": "mp-1216643",
"created_at": "2022-09-04T14:48:10.931531Z",
"structure_string": "V10 Si6 B1\n1.0\n3.574008 -6.190364 0.000000\n3.574008 6.190364 0.000000\n0.000000 0.000000 4.855509\nV Si B\n10 6 1\ndirect\n0.000000 0.755223 0.247478 V\n0.244777 0.244777 0.247478 V\n0.755223 0.000000 0.247478 V\n0.000000 0.244777 0.752522 V\n0.755223 0.755223 0.752522 V\n0.244777 0.000000 0.752522 V\n0.333333 0.666667 0.500000 V\n0.666667 0.333333 0.500000 V\n0.666667 0.333333 0.000000 V\n0.333333 0.666667 0.000000 V\n0.000000 0.397213 0.247287 Si\n0.602787 0.602787 0.247287 Si\n0.397213 0.000000 0.247287 Si\n0.000000 0.602787 0.752713 Si\n0.397213 0.397213 0.752713 Si\n0.602787 0.000000 0.752713 Si\n0.000000 0.000000 0.500000 B\n",
"nsites": 17,
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"elements": [
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"density": 5.323132874183205,
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"volume": 214.85054820588266,
"volume_molar": 7.610942609758769,
"formula_full": "V10 Si6 B1",
"formula_reduced": "V10Si6B",
"formula_anonymous": "AB6C10",
"energy": -140.30941330000002,
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"updated_at": "2021-11-28T01:38:40.664000Z",
"spacegroup": 162
},
{
"id": "mp-20103",
"created_at": "2022-09-04T14:48:10.932835Z",
"structure_string": "Tm3 In3 Pt3\n1.0\n3.825783 -6.626450 0.000000\n3.825783 6.626450 0.000000\n0.000000 0.000000 3.812463\nTm In Pt\n3 3 3\ndirect\n0.404572 0.404572 0.500000 Tm\n0.595428 0.000000 0.500000 Tm\n0.000000 0.595428 0.500000 Tm\n0.000000 0.262874 0.000000 In\n0.737126 0.737126 0.000000 In\n0.262874 0.000000 0.000000 In\n0.666667 0.333333 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.333333 0.666667 0.000000 Pt\n",
"nsites": 9,
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],
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"density": 12.340150185635016,
"density_atomic": 0.04655921162047179,
"volume": 193.3022421720465,
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"formula_full": "Tm3 In3 Pt3",
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"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "mp-30807",
"created_at": "2022-09-04T14:48:10.994684Z",
"structure_string": "Zr1 Ni4 Sn1\n1.0\n0.000000 3.463763 3.463763\n3.463763 0.000000 3.463763\n3.463763 3.463763 0.000000\nZr Ni Sn\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.625367 0.625367 0.625367 Ni\n0.123900 0.625367 0.625367 Ni\n0.625367 0.123900 0.625367 Ni\n0.625367 0.625367 0.123900 Ni\n0.250000 0.250000 0.250000 Sn\n",
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],
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"volume": 83.11406085647788,
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"formula_full": "Zr1 Ni4 Sn1",
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"formula_anonymous": "ABC4",
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{
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"created_at": "2022-09-04T14:48:11.041407Z",
"structure_string": "Co2 Re6\n1.0\n2.711863 -4.697085 0.000000\n2.711863 4.697085 0.000000\n0.000000 0.000000 4.358945\nCo Re\n2 6\ndirect\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n0.166357 0.332715 0.250000 Re\n0.667285 0.833643 0.250000 Re\n0.166357 0.833643 0.250000 Re\n0.833643 0.667285 0.750000 Re\n0.332715 0.166357 0.750000 Re\n0.833643 0.166357 0.750000 Re\n",
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{
"id": "mp-1095894",
"created_at": "2022-09-04T14:48:11.043950Z",
"structure_string": "Hf1 Cd1 Pd2\n1.0\n-5.060790 5.415934 7.976378\n5.060790 -5.415934 7.976378\n5.060790 5.415934 -7.976378\nHf Cd Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Cd\n0.000000 0.270559 0.270559 Pd\n0.000000 0.729441 0.729441 Pd\n",
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{
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"structure_string": "Pr32 Mo42 O112\n1.0\n0.114446 0.000000 -13.753163\n0.000000 -13.781439 0.000000\n-13.565554 0.000000 2.545591\nPr Mo O\n32 42 112\ndirect\n0.229176 0.620012 0.630590 Pr\n0.270824 0.120012 0.369410 Pr\n0.770824 0.379988 0.369410 Pr\n0.729176 0.879988 0.630590 Pr\n0.227843 0.802278 0.867360 Pr\n0.272157 0.302278 0.132640 Pr\n0.772157 0.197722 0.132640 Pr\n0.727843 0.697722 0.867360 Pr\n0.430901 0.812113 0.683925 Pr\n0.069099 0.312113 0.316075 Pr\n0.569099 0.187887 0.316075 Pr\n0.930901 0.687887 0.683925 Pr\n0.453436 0.612489 0.893771 Pr\n0.046564 0.112489 0.106229 Pr\n0.546564 0.387511 0.106229 Pr\n0.953436 0.887511 0.893771 Pr\n0.854974 0.664985 0.350845 Pr\n0.645026 0.164985 0.649155 Pr\n0.145026 0.335015 0.649155 Pr\n0.354974 0.835015 0.350845 Pr\n0.372422 0.586589 0.148859 Pr\n0.127578 0.086589 0.851141 Pr\n0.627578 0.413411 0.851141 Pr\n0.872422 0.913411 0.148859 Pr\n0.363357 0.330678 0.873027 Pr\n0.136643 0.830678 0.126973 Pr\n0.636643 0.669322 0.126973 Pr\n0.863357 0.169322 0.873027 Pr\n0.140318 0.627695 0.309029 Pr\n0.359682 0.127695 0.690971 Pr\n0.859682 0.372305 0.690971 Pr\n0.640318 0.872305 0.309029 Pr\n0.270671 0.419662 0.473206 Mo\n0.229329 0.919662 0.526794 Mo\n0.729329 0.580338 0.526794 Mo\n0.770671 0.080338 0.473206 Mo\n0.426494 0.276374 0.519624 Mo\n0.073506 0.776374 0.480376 Mo\n0.573506 0.723626 0.480376 Mo\n0.926494 0.223626 0.519624 Mo\n0.430730 0.439343 0.652520 Mo\n0.069270 0.939343 0.347480 Mo\n0.569270 0.560657 0.347480 Mo\n0.930730 0.060657 0.652520 Mo\n0.415645 0.402397 0.348037 Mo\n0.084355 0.902397 0.651963 Mo\n0.584355 0.597603 0.651963 Mo\n0.915645 0.097603 0.348037 Mo\n0.416151 0.573089 0.478837 Mo\n0.083849 0.073089 0.521163 Mo\n0.583849 0.426911 0.521163 Mo\n0.916151 0.926911 0.478837 Mo\n0.227658 0.496808 0.954790 Mo\n0.272342 0.996808 0.045210 Mo\n0.772342 0.503192 0.045210 Mo\n0.727658 0.003192 0.954790 Mo\n0.078471 0.509489 0.791316 Mo\n0.421529 0.009489 0.208684 Mo\n0.921529 0.490511 0.208684 Mo\n0.578471 0.990511 0.791316 Mo\n0.065412 0.346003 0.925619 Mo\n0.434588 0.846003 0.074381 Mo\n0.934588 0.653997 0.074381 Mo\n0.565412 0.153997 0.925619 Mo\n0.081870 0.644820 0.952078 Mo\n0.418130 0.144820 0.047922 Mo\n0.918130 0.355180 0.047922 Mo\n0.581870 0.855180 0.952078 Mo\n0.920584 0.510619 0.909052 Mo\n0.579416 0.010619 0.090948 Mo\n0.079416 0.489381 0.090948 Mo\n0.420584 0.989381 0.909052 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 -0.000000 0.500000 Mo\n0.268298 0.397836 0.329220 O\n0.231702 0.897836 0.670780 O\n0.731702 0.602164 0.670780 O\n0.768298 0.102164 0.329220 O\n0.276890 0.440268 0.620534 O\n0.223110 0.940268 0.379466 O\n0.723110 0.559732 0.379466 O\n0.776890 0.059732 0.620534 O\n0.260801 0.568421 0.459311 O\n0.239199 0.068421 0.540689 O\n0.739199 0.431579 0.540689 O\n0.760801 0.931579 0.459311 O\n0.274491 0.268452 0.484969 O\n0.225509 0.768452 0.515031 O\n0.725509 0.731548 0.515031 O\n0.774491 0.231548 0.484969 O\n0.112403 0.414098 0.462220 O\n0.387597 0.914098 0.537780 O\n0.887597 0.585902 0.537780 O\n0.612403 0.085902 0.462220 O\n0.417548 0.253410 0.369130 O\n0.082452 0.753410 0.630870 O\n0.582452 0.746590 0.630870 O\n0.917548 0.246590 0.369130 O\n0.429127 0.286333 0.665083 O\n0.070873 0.786333 0.334917 O\n0.570873 0.713667 0.334917 O\n0.929127 0.213667 0.665083 O\n0.573620 0.278372 0.529982 O\n0.926380 0.778372 0.470018 O\n0.426380 0.721628 0.470018 O\n0.073620 0.221628 0.529982 O\n0.441174 0.124266 0.547716 O\n0.058826 0.624266 0.452284 O\n0.558826 0.875734 0.452284 O\n0.941174 0.375734 0.547716 O\n0.426100 0.597431 0.634070 O\n0.073900 0.097431 0.365930 O\n0.573900 0.402569 0.365930 O\n0.926100 0.902569 0.634070 O\n0.591316 0.446633 0.675159 O\n0.908684 0.946633 0.324841 O\n0.408684 0.553367 0.324841 O\n0.091316 0.053367 0.675159 O\n0.454328 0.452931 0.804647 O\n0.045672 0.952931 0.195353 O\n0.545672 0.547069 0.195353 O\n0.954328 0.047069 0.804647 O\n0.415361 0.393486 0.203398 O\n0.084639 0.893486 0.796602 O\n0.584639 0.606514 0.796602 O\n0.915361 0.106514 0.203398 O\n0.237027 0.641499 0.971851 O\n0.262973 0.141499 0.028149 O\n0.762973 0.358501 0.028149 O\n0.737027 0.858501 0.971851 O\n0.218211 0.345204 0.955345 O\n0.281789 0.845204 0.044655 O\n0.781789 0.654796 0.044655 O\n0.718211 0.154796 0.955345 O\n0.232314 0.478573 0.105713 O\n0.267686 0.978573 0.894287 O\n0.767686 0.521427 0.894287 O\n0.732314 0.021427 0.105713 O\n0.236245 0.485653 0.813894 O\n0.263755 0.985653 0.186106 O\n0.763755 0.514347 0.186106 O\n0.736245 0.014347 0.813894 O\n0.386634 0.495268 0.992703 O\n0.113366 0.995268 0.007297 O\n0.613366 0.504732 0.007297 O\n0.886634 0.004732 0.992703 O\n0.083550 0.661967 0.805555 O\n0.416450 0.161967 0.194445 O\n0.916450 0.338033 0.194445 O\n0.583550 0.838033 0.805555 O\n0.052572 0.359080 0.774706 O\n0.447428 0.859080 0.225294 O\n0.947428 0.640920 0.225294 O\n0.552572 0.140920 0.774706 O\n0.921225 0.527061 0.756313 O\n0.578775 0.027061 0.243687 O\n0.078775 0.472939 0.243687 O\n0.421225 0.972939 0.756313 O\n0.089695 0.517725 0.641101 O\n0.410305 0.017725 0.358899 O\n0.910305 0.482275 0.358899 O\n0.589695 0.982275 0.641101 O\n0.076495 0.334388 0.082082 O\n0.423505 0.834388 0.917918 O\n0.923505 0.665612 0.917918 O\n0.576495 0.165612 0.082082 O\n0.906119 0.352693 0.889512 O\n0.593881 0.852693 0.110488 O\n0.093881 0.647307 0.110488 O\n0.406119 0.147307 0.889512 O\n0.046673 0.196995 0.930913 O\n0.453327 0.696995 0.069087 O\n0.953327 0.803005 0.069087 O\n0.546673 0.303005 0.930913 O\n0.095653 0.791049 0.959403 O\n0.404347 0.291049 0.040597 O\n0.904347 0.208951 0.040597 O\n0.595653 0.708951 0.959403 O\n0.747838 0.269769 0.750550 O\n0.752162 0.769769 0.249450 O\n0.252162 0.730231 0.249450 O\n0.247838 0.230231 0.750550 O\n0.826805 0.792174 0.761286 O\n0.673195 0.292174 0.238714 O\n0.173195 0.207826 0.238714 O\n0.326805 0.707826 0.761286 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 6.682095175646507,
"density_atomic": 0.07245309538278498,
"volume": 2567.178103534746,
"volume_molar": 8.311778438428007,
"formula_full": "Pr32 Mo42 O112",
"formula_reduced": "Pr16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.79083585,
"energy_per_atom": -8.773069009946235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.36283585,
"band_gap": 0.8094000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.673000Z",
"spacegroup": 14
},
{
"id": "mp-1006591",
"created_at": "2022-09-04T14:48:11.113901Z",
"structure_string": "Mg4 In8 Se16\n1.0\n-7.169650 0.000000 0.000000\n-0.056117 -8.298997 0.000000\n1.221737 2.133826 13.471173\nMg In Se\n4 8 16\ndirect\n0.247955 0.374537 0.001058 Mg\n0.133057 0.199272 0.298019 Mg\n0.752045 0.625463 0.998942 Mg\n0.866943 0.800728 0.701981 Mg\n0.241807 0.875883 0.000300 In\n0.138025 0.699544 0.297269 In\n0.630566 0.445686 0.297032 In\n0.758193 0.124117 0.999700 In\n0.861975 0.300456 0.702731 In\n0.630234 0.953088 0.298850 In\n0.369766 0.046912 0.701150 In\n0.369434 0.554314 0.702968 In\n0.185807 0.279827 0.618625 Se\n0.103702 0.154710 0.106613 Se\n0.183639 0.780257 0.619831 Se\n0.099320 0.647821 0.104528 Se\n0.896298 0.845290 0.893387 Se\n0.688308 0.531884 0.619940 Se\n0.814193 0.720173 0.381375 Se\n0.599803 0.403550 0.103426 Se\n0.900680 0.352179 0.895472 Se\n0.689066 0.027956 0.619669 Se\n0.816361 0.219743 0.380169 Se\n0.601148 0.897803 0.104722 Se\n0.398852 0.102197 0.895278 Se\n0.310934 0.972044 0.380331 Se\n0.400197 0.596450 0.896574 Se\n0.311692 0.468116 0.380060 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"In",
"Se"
],
"chemical_system": "In-Mg-Se",
"density": 4.7215878602033605,
"density_atomic": 0.03493245071400175,
"volume": 801.546969299149,
"volume_molar": 17.239388124538834,
"formula_full": "Mg4 In8 Se16",
"formula_reduced": "Mg(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -112.60413919000004,
"energy_per_atom": -4.021576399642859,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -105.05213919,
"band_gap": 0.7980999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.901000Z",
"spacegroup": 2
},
{
"id": "mp-557632",
"created_at": "2022-09-04T14:48:11.118603Z",
"structure_string": "K4 Li2 B2 O6\n1.0\n3.082751 4.428444 0.000000\n-3.082751 4.428444 0.000000\n0.000000 1.607911 7.264109\nK Li B O\n4 2 2 6\ndirect\n0.159434 0.493524 0.675060 K\n0.835369 0.164631 0.500000 K\n0.002347 0.997653 0.000000 K\n0.506476 0.840566 0.324940 K\n0.730789 0.541096 0.031705 Li\n0.458904 0.269211 0.968295 Li\n0.509600 0.786216 0.783450 B\n0.213784 0.490400 0.216550 B\n0.628426 0.506752 0.787197 O\n0.493248 0.371574 0.212803 O\n0.324433 0.936997 0.666192 O\n0.095127 0.422142 0.086530 O\n0.577858 0.904873 0.913470 O\n0.063003 0.675567 0.333808 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Li",
"B",
"O"
],
"chemical_system": "B-K-Li-O",
"density": 2.4103447034901753,
"density_atomic": 0.07058722085303853,
"volume": 198.33618367193938,
"volume_molar": 8.531488684811661,
"formula_full": "K4 Li2 B2 O6",
"formula_reduced": "K2LiBO3",
"formula_anonymous": "ABC2D3",
"energy": -84.19209079,
"energy_per_atom": -6.0137207707142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.07009079,
"band_gap": 3.5239000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.535000Z",
"spacegroup": 5
}
]
}