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{
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{
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{
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"structure_string": "La12 B4 C8 Br8\n1.0\n3.997136 0.000000 0.000000\n0.000000 11.538637 0.000000\n0.000000 0.000000 15.481241\nLa B C Br\n12 4 8 8\ndirect\n0.750000 0.300711 0.669610 La\n0.250000 0.800711 0.830390 La\n0.750000 0.946699 0.660366 La\n0.250000 0.446699 0.839634 La\n0.250000 0.053301 0.339634 La\n0.250000 0.877622 0.138105 La\n0.250000 0.622378 0.638105 La\n0.750000 0.122378 0.861895 La\n0.250000 0.699289 0.330390 La\n0.750000 0.377622 0.361895 La\n0.750000 0.553301 0.160366 La\n0.750000 0.199289 0.169610 La\n0.750000 0.624648 0.754350 B\n0.250000 0.124648 0.745650 B\n0.250000 0.375352 0.245650 B\n0.750000 0.875352 0.254350 B\n0.750000 0.752181 0.224265 C\n0.750000 0.000871 0.231677 C\n0.750000 0.499129 0.731677 C\n0.250000 0.252181 0.275735 C\n0.750000 0.747819 0.724265 C\n0.250000 0.999129 0.768323 C\n0.250000 0.247819 0.775735 C\n0.250000 0.500871 0.268323 C\n0.250000 0.384992 0.528211 Br\n0.750000 0.134632 0.488727 Br\n0.250000 0.865368 0.511273 Br\n0.750000 0.615008 0.471789 Br\n0.750000 0.884992 0.971789 Br\n0.250000 0.634632 0.011273 Br\n0.250000 0.115008 0.028211 Br\n0.750000 0.365368 0.988727 Br\n",
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"spacegroup": 62
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{
"id": "mp-1193639",
"created_at": "2022-09-04T14:41:33.106495Z",
"structure_string": "Np8 Se20\n1.0\n-7.725383 0.000000 0.000000\n0.000000 0.000000 -7.741731\n0.000000 -10.728967 0.000000\nNp Se\n8 20\ndirect\n0.753594 0.499476 0.151497 Np\n0.746406 0.999476 0.348503 Np\n0.253594 0.500524 0.348503 Np\n0.246406 0.000524 0.151497 Np\n0.246406 0.500524 0.848503 Np\n0.253594 0.000524 0.651497 Np\n0.746406 0.499476 0.651497 Np\n0.753594 0.999476 0.848503 Np\n0.623372 0.126593 0.603563 Se\n0.876628 0.626593 0.896437 Se\n0.123372 0.873407 0.896437 Se\n0.376628 0.373407 0.603563 Se\n0.376628 0.873407 0.396437 Se\n0.123372 0.373407 0.103563 Se\n0.876628 0.126593 0.103563 Se\n0.623372 0.626593 0.396437 Se\n0.120220 0.629831 0.601487 Se\n0.379780 0.129831 0.898513 Se\n0.620220 0.370169 0.898513 Se\n0.879780 0.870169 0.601487 Se\n0.879780 0.370169 0.398513 Se\n0.620220 0.870169 0.101487 Se\n0.379780 0.629831 0.101487 Se\n0.120220 0.129831 0.398513 Se\n0.000000 0.250000 0.748212 Se\n0.500000 0.750000 0.751788 Se\n0.000000 0.750000 0.251788 Se\n0.500000 0.250000 0.248212 Se\n",
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"spacegroup": 60
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{
"id": "mp-976971",
"created_at": "2022-09-04T14:41:33.109667Z",
"structure_string": "Na1 Pd3\n1.0\n-2.007755 2.007755 4.059054\n2.007755 -2.007755 4.059054\n2.007755 2.007755 -4.059054\nNa Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
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{
"id": "mp-1206978",
"created_at": "2022-09-04T14:41:33.119013Z",
"structure_string": "Zr2 U1\n1.0\n0.000000 0.000000 -2.991539\n-2.630093 -4.555454 0.000000\n-2.630093 4.555454 0.000000\nZr U\n2 1\ndirect\n0.500000 0.666667 0.333333 Zr\n0.500000 0.333333 0.666667 Zr\n0.000000 0.000000 0.000000 U\n",
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{
"id": "mp-1245509",
"created_at": "2022-09-04T14:41:33.122269Z",
"structure_string": "Mg6 Mo2 N8\n1.0\n4.604190 -3.585971 -0.004445\n4.604190 3.585971 -0.004445\n-0.061998 0.000000 6.070278\nMg Mo N\n6 2 8\ndirect\n0.150428 0.614674 0.168498 Mg\n0.849572 0.385326 0.831502 Mg\n0.385326 0.849572 0.831502 Mg\n0.614674 0.150428 0.168498 Mg\n0.113965 0.113965 0.323944 Mg\n0.886035 0.886035 0.676056 Mg\n0.669808 0.669808 0.329772 Mo\n0.330192 0.330192 0.670228 Mo\n0.123528 0.123528 0.682455 N\n0.876472 0.876472 0.317545 N\n0.601376 0.152045 0.819745 N\n0.398624 0.847955 0.180255 N\n0.847955 0.398624 0.180255 N\n0.152045 0.601376 0.819745 N\n0.356176 0.356176 0.366926 N\n0.643824 0.643824 0.633074 N\n",
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{
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"structure_string": "Bi1 Te1\n1.0\n1.976741 -3.125987 0.000000\n1.976741 3.125987 0.000000\n0.000000 0.000000 5.057689\nBi Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Te\n",
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{
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"structure_string": "Mn4 Cu1 O8\n1.0\n2.908219 5.260350 0.000000\n-2.908219 5.260350 0.000000\n0.000000 3.336665 5.006105\nMn Cu O\n4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cu\n0.737412 0.737412 0.801518 O\n0.720226 0.222131 0.802003 O\n0.222131 0.720226 0.802003 O\n0.257509 0.257509 0.779456 O\n0.742491 0.742491 0.220544 O\n0.777869 0.279774 0.197997 O\n0.279774 0.777869 0.197997 O\n0.262588 0.262588 0.198482 O\n",
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{
"id": "mp-1237882",
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"structure_string": "Na5 H7 Se4 O18\n1.0\n6.249148 0.000000 0.000000\n-0.999110 7.430103 0.000000\n-1.250599 -1.803083 10.991544\nNa H Se O\n5 7 4 18\ndirect\n0.977504 0.234765 0.280314 Na\n0.140811 0.745138 0.737901 Na\n0.490116 0.025592 0.461738 Na\n0.405813 0.799622 0.107143 Na\n0.599225 0.153593 0.881212 Na\n0.449928 0.627795 0.408427 H\n0.564863 0.358629 0.562085 H\n0.066677 0.306276 0.027087 H\n0.888628 0.805496 0.895734 H\n0.657136 0.321901 0.594824 H\n0.369534 0.683230 0.382926 H\n0.265258 0.035983 0.025894 H\n0.451563 0.333905 0.177715 Se\n0.562450 0.593546 0.833415 Se\n0.063706 0.193138 0.713189 Se\n0.934337 0.763914 0.294941 Se\n0.986386 0.069583 0.075216 O\n0.628680 0.477271 0.945372 O\n0.253061 0.076233 0.763988 O\n0.719569 0.859076 0.249294 O\n0.466813 0.136374 0.078345 O\n0.434101 0.763584 0.897017 O\n0.930634 0.216983 0.010254 O\n0.104746 0.956614 0.002710 O\n0.371272 0.270491 0.307258 O\n0.821990 0.732058 0.816585 O\n0.808349 0.095524 0.708124 O\n0.171737 0.879958 0.276594 O\n0.902731 0.142395 0.463242 O\n0.141654 0.834971 0.536804 O\n0.095441 0.189753 0.536332 O\n0.939195 0.794194 0.476457 O\n0.114496 0.409499 0.780101 O\n0.911601 0.542913 0.240764 O\n",
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{
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"structure_string": "Zn4 Ag4 P4 O16\n1.0\n10.570560 0.000000 0.000000\n0.000000 5.240939 0.000000\n0.000000 5.185190 7.437036\nZn Ag P O\n4 4 4 16\ndirect\n0.340805 0.334723 0.974649 Zn\n0.159195 0.334723 0.474649 Zn\n0.659195 0.665277 0.025351 Zn\n0.840805 0.665277 0.525351 Zn\n0.392051 0.819378 0.478748 Ag\n0.107949 0.819378 0.978748 Ag\n0.607949 0.180622 0.521252 Ag\n0.892051 0.180622 0.021252 Ag\n0.395248 0.600895 0.208623 P\n0.104752 0.600895 0.708623 P\n0.604752 0.399105 0.791377 P\n0.895248 0.399105 0.291377 P\n0.378184 0.914422 0.188951 O\n0.121816 0.914422 0.688951 O\n0.621816 0.085578 0.811049 O\n0.878184 0.085578 0.311049 O\n0.538354 0.512750 0.225643 O\n0.961646 0.512750 0.725643 O\n0.461646 0.487250 0.774357 O\n0.038354 0.487250 0.274357 O\n0.335929 0.631165 0.043299 O\n0.164071 0.631165 0.543299 O\n0.664071 0.368835 0.956701 O\n0.835929 0.368835 0.456701 O\n0.332074 0.338069 0.388966 O\n0.167926 0.338069 0.888966 O\n0.667926 0.661931 0.611034 O\n0.832074 0.661931 0.111034 O\n",
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"updated_at": "2021-11-28T01:35:20.492000Z",
"spacegroup": 14
},
{
"id": "mp-1199918",
"created_at": "2022-09-04T14:41:33.166393Z",
"structure_string": "V6 P4 C4 N12 O28\n1.0\n3.598652 6.226639 0.000000\n-3.598652 6.226639 0.000000\n0.000000 2.366025 17.841872\nV P C N O\n6 4 4 12 28\ndirect\n0.846267 0.683282 0.240638 V\n0.316718 0.153733 0.259362 V\n0.153733 0.316718 0.759362 V\n0.683282 0.846267 0.740638 V\n0.822850 0.177150 0.250000 V\n0.177150 0.822850 0.750000 V\n0.056563 0.328101 0.117887 P\n0.671899 0.943437 0.382113 P\n0.943437 0.671899 0.882113 P\n0.328101 0.056563 0.617887 P\n0.780823 0.353291 0.523516 C\n0.646709 0.219177 0.976484 C\n0.219177 0.646709 0.476484 C\n0.353291 0.780823 0.023516 C\n0.780872 0.506596 0.560857 N\n0.493403 0.219128 0.939143 N\n0.219128 0.493404 0.439143 N\n0.506596 0.780872 0.060857 N\n0.776834 0.375563 0.447830 N\n0.624437 0.223166 0.052170 N\n0.223166 0.624437 0.552170 N\n0.375563 0.776834 0.947830 N\n0.782056 0.178868 0.561328 N\n0.821132 0.217944 0.938672 N\n0.217944 0.821132 0.438672 N\n0.178868 0.782056 0.061328 N\n0.941946 0.857672 0.225483 O\n0.142328 0.058054 0.274517 O\n0.058054 0.142328 0.774517 O\n0.857672 0.941946 0.725483 O\n0.578879 0.859046 0.227445 O\n0.140954 0.421121 0.272555 O\n0.421121 0.140954 0.772555 O\n0.859046 0.578879 0.727445 O\n0.932394 0.558554 0.144742 O\n0.441446 0.067606 0.355258 O\n0.067606 0.441446 0.855258 O\n0.558554 0.932394 0.644742 O\n0.770465 0.427823 0.269435 O\n0.572177 0.229535 0.230565 O\n0.229535 0.572177 0.730565 O\n0.427823 0.770465 0.769435 O\n0.797307 0.717239 0.349895 O\n0.282761 0.202693 0.150105 O\n0.202693 0.282761 0.650105 O\n0.717239 0.797307 0.849895 O\n0.932399 0.204309 0.147268 O\n0.795691 0.067601 0.352732 O\n0.067601 0.795691 0.852732 O\n0.204309 0.932399 0.647268 O\n0.085489 0.327451 0.031016 O\n0.672549 0.914511 0.468984 O\n0.914511 0.672549 0.968984 O\n0.327451 0.085489 0.531016 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "C-N-O-P-V",
"density": 2.2712434035992324,
"density_atomic": 0.06753514025871195,
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"volume_molar": 8.917047831588906,
"formula_full": "V6 P4 C4 N12 O28",
"formula_reduced": "V3P2C2(N3O7)2",
"formula_anonymous": "A2B2C3D6E14",
"energy": -398.5382083,
"energy_per_atom": -7.3803371907407405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.7702083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.7689249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.441000Z",
"spacegroup": 15
}
]
}