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{
"id": "mp-2358",
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{
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{
"id": "mp-1232101",
"created_at": "2022-09-04T14:48:10.913261Z",
"structure_string": "Ce8 Mg4 Se16\n1.0\n6.954752 0.000000 0.000000\n0.000000 8.659094 0.000000\n0.000000 0.000000 14.729214\nCe Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.996934 0.750000 0.232788 Ce\n0.003066 0.250000 0.767212 Ce\n0.496934 0.250000 0.267212 Ce\n0.503066 0.750000 0.732788 Ce\n0.914075 0.250000 0.093188 Mg\n0.085925 0.750000 0.906812 Mg\n0.414075 0.750000 0.406812 Mg\n0.585925 0.250000 0.593188 Mg\n0.743449 0.013936 0.168624 Se\n0.256551 0.986064 0.831376 Se\n0.243449 0.986064 0.331376 Se\n0.756551 0.013936 0.668624 Se\n0.756551 0.486064 0.668624 Se\n0.243449 0.513936 0.331376 Se\n0.256551 0.513936 0.831376 Se\n0.743449 0.486064 0.168624 Se\n0.245066 0.750000 0.068385 Se\n0.754934 0.250000 0.931615 Se\n0.745066 0.250000 0.431615 Se\n0.254934 0.750000 0.568385 Se\n0.281611 0.250000 0.091295 Se\n0.718389 0.750000 0.908705 Se\n0.781611 0.750000 0.408705 Se\n0.218389 0.250000 0.591295 Se\n",
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"formula_full": "Ce8 Mg4 Se16",
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{
"id": "mp-1186906",
"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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{
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"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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{
"id": "mp-752971",
"created_at": "2022-09-04T14:48:10.918640Z",
"structure_string": "Li8 V2 O8 F2\n1.0\n9.412388 0.000000 0.000000\n0.000000 5.133426 0.000000\n0.000000 2.492488 4.957339\nLi V O F\n8 2 8 2\ndirect\n0.522458 0.570226 0.117534 Li\n0.751277 0.398779 0.464435 Li\n0.495929 0.192217 0.651520 Li\n0.042222 0.258859 0.429895 Li\n0.542222 0.741141 0.570105 Li\n0.995929 0.807783 0.348480 Li\n0.251277 0.601221 0.535565 Li\n0.022458 0.429774 0.882466 Li\n0.217977 0.875738 0.885030 V\n0.717977 0.124262 0.114970 V\n0.145752 0.633752 0.197717 O\n0.700732 0.774096 0.153095 O\n0.612891 0.151296 0.363888 O\n0.894975 0.185947 0.181612 O\n0.394975 0.814053 0.818388 O\n0.112891 0.848704 0.636112 O\n0.200732 0.225904 0.846905 O\n0.645752 0.366248 0.802283 O\n0.427525 0.562513 0.418206 F\n0.927525 0.437487 0.581794 F\n",
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"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",
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{
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"id": "mp-1196789",
"created_at": "2022-09-04T14:48:11.087353Z",
"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
}
]
}