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{
"id": "mp-704459",
"created_at": "2022-09-04T14:46:56.216745Z",
"structure_string": "Na8 Cr8 O28\n1.0\n7.772060 0.000000 0.000000\n3.190685 8.939712 0.000000\n3.460565 1.419662 9.435838\nNa Cr O\n8 8 28\ndirect\n0.533936 0.606435 0.226204 Na\n0.026086 0.263819 0.351955 Na\n0.024679 0.101994 0.740796 Na\n0.975321 0.898006 0.259204 Na\n0.532076 0.214831 0.173827 Na\n0.466064 0.393565 0.773796 Na\n0.973914 0.736181 0.648045 Na\n0.467924 0.785169 0.826173 Na\n0.324551 0.909103 0.441938 Cr\n0.298069 0.371432 0.528632 Cr\n0.701931 0.628568 0.471368 Cr\n0.167888 0.591145 0.080832 Cr\n0.675449 0.090897 0.558062 Cr\n0.832112 0.408855 0.919168 Cr\n0.794201 0.847847 0.011456 Cr\n0.205799 0.152153 0.988544 Cr\n0.287423 0.592256 0.912493 O\n0.456328 0.230113 0.620856 O\n0.149854 0.862226 0.423867 O\n0.916374 0.876534 0.845075 O\n0.079916 0.324206 0.900717 O\n0.802426 0.582199 0.836805 O\n0.335075 0.074361 0.347511 O\n0.850146 0.137774 0.576133 O\n0.920084 0.675794 0.099283 O\n0.757221 0.475021 0.402234 O\n0.771117 0.986152 0.092274 O\n0.228883 0.013848 0.907726 O\n0.890379 0.683919 0.446321 O\n0.197574 0.417801 0.163195 O\n0.245232 0.690008 0.148867 O\n0.712577 0.407744 0.087507 O\n0.588679 0.825164 0.026385 O\n0.590825 0.602644 0.640017 O\n0.754768 0.309992 0.851133 O\n0.664925 0.925639 0.652489 O\n0.715855 0.083900 0.390788 O\n0.543672 0.769887 0.379144 O\n0.409175 0.397356 0.359983 O\n0.411321 0.174836 0.973615 O\n0.109621 0.316081 0.553679 O\n0.284145 0.916100 0.609212 O\n0.083626 0.123466 0.154925 O\n0.242779 0.524979 0.597766 O\n",
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"volume": 655.6018170924063,
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"formula_full": "Na8 Cr8 O28",
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"spacegroup": 2
},
{
"id": "mp-1221205",
"created_at": "2022-09-04T14:46:59.797727Z",
"structure_string": "Na3 P1 O4\n1.0\n-2.782714 2.782714 3.203230\n2.782714 -2.782714 3.203230\n2.782714 2.782714 -3.203230\nNa P O\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 P\n0.207811 0.792189 0.000000 O\n0.207811 0.207811 0.415621 O\n0.792189 0.207811 0.000000 O\n0.792189 0.792189 0.584379 O\n",
"nsites": 8,
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"elements": [
"Na",
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"density": 2.743787935487,
"density_atomic": 0.08063149765060239,
"volume": 99.21681021808769,
"volume_molar": 7.468719961144129,
"formula_full": "Na3 P1 O4",
"formula_reduced": "Na3PO4",
"formula_anonymous": "AB3C4",
"energy": -44.87059535,
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"updated_at": "2021-11-28T01:37:44.698000Z",
"spacegroup": 139
},
{
"id": "mp-1232332",
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"structure_string": "Zn1 Cu2 Si1 Se4\n1.0\n-2.809656 2.809656 5.555005\n2.809656 -2.809656 5.555005\n2.809656 2.809656 -5.555005\nZn Cu Si Se\n1 2 1 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.142865 0.133657 0.518135 Se\n0.615522 0.624730 0.481865 Se\n0.866343 0.384478 0.009208 Se\n0.375270 0.857135 0.990792 Se\n",
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"volume": 175.4085450311627,
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"formula_full": "Zn1 Cu2 Si1 Se4",
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{
"id": "mp-975577",
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"structure_string": "K6 La2 As4 O16\n1.0\n5.927271 0.000000 0.000000\n0.000000 7.688818 0.000000\n0.000000 0.290989 10.078185\nK La As O\n6 2 4 16\ndirect\n0.509166 0.010662 0.808782 K\n0.009166 0.989338 0.191218 K\n0.511228 0.859569 0.404195 K\n0.011228 0.140431 0.595805 K\n0.497495 0.315335 0.082505 K\n0.997495 0.684665 0.917495 K\n0.992022 0.490263 0.292499 La\n0.492022 0.509737 0.707501 La\n0.998048 0.253075 0.915637 As\n0.498048 0.746925 0.084363 As\n0.518509 0.298187 0.426660 As\n0.018509 0.701813 0.573340 As\n0.486604 0.966814 0.097872 O\n0.986604 0.033186 0.902128 O\n0.071920 0.483593 0.555711 O\n0.571920 0.516407 0.444289 O\n0.998371 0.788009 0.413998 O\n0.498371 0.211991 0.586002 O\n0.776562 0.747221 0.661759 O\n0.276562 0.252779 0.338241 O\n0.251526 0.782639 0.654292 O\n0.751526 0.217361 0.345708 O\n0.744915 0.667164 0.155567 O\n0.244915 0.332836 0.844433 O\n0.271817 0.652039 0.168505 O\n0.771817 0.347961 0.831495 O\n0.490427 0.680669 0.921942 O\n0.990427 0.319331 0.078058 O\n",
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],
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"volume": 459.30025991329467,
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"formula_full": "K6 La2 As4 O16",
"formula_reduced": "K3La(AsO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -182.07609836,
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"total_magnetization": 8.7e-06,
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"updated_at": "2021-11-28T01:37:49.350000Z",
"spacegroup": 4
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{
"id": "mp-1080344",
"created_at": "2022-09-04T14:46:56.238116Z",
"structure_string": "Ce8 Se16\n1.0\n7.878713 0.000000 0.000000\n0.000000 13.766657 0.000000\n0.000000 0.000000 14.171621\nCe Se\n8 16\ndirect\n0.652372 0.562648 0.840133 Ce\n0.847628 0.937352 0.840133 Ce\n0.152372 0.437352 0.659867 Ce\n0.347628 0.062648 0.659867 Ce\n0.347628 0.437352 0.159867 Ce\n0.152372 0.062648 0.159867 Ce\n0.847628 0.562648 0.340133 Ce\n0.652372 0.937352 0.340133 Ce\n0.427310 0.549265 0.696197 Se\n0.072690 0.950735 0.696197 Se\n0.927310 0.450735 0.803803 Se\n0.572690 0.049265 0.803803 Se\n0.572690 0.450735 0.303803 Se\n0.927310 0.049265 0.303803 Se\n0.072690 0.549265 0.196197 Se\n0.427310 0.950735 0.196197 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.000000 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.750000 0.750000 0.862064 Se\n0.250000 0.250000 0.637936 Se\n0.250000 0.250000 0.137936 Se\n0.750000 0.750000 0.362064 Se\n",
"nsites": 24,
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"elements": [
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"density": 2.575754745651811,
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"volume": 1537.104173721974,
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"formula_full": "Ce8 Se16",
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"spacegroup": 56
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{
"id": "mp-723122",
"created_at": "2022-09-04T14:46:56.247228Z",
"structure_string": "Co2 N4 O24\n1.0\n3.083357 8.171535 0.000000\n-3.083357 8.171535 0.000000\n0.000000 6.388230 10.633411\nCo N O\n2 4 24\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.766382 0.306584 0.359774 N\n0.693416 0.233618 0.140226 N\n0.233618 0.693416 0.640226 N\n0.306584 0.766382 0.859774 N\n0.106628 0.640749 0.445920 O\n0.359251 0.893372 0.054080 O\n0.893372 0.359251 0.554080 O\n0.640749 0.106628 0.945920 O\n0.197949 0.298667 0.398049 O\n0.701333 0.802051 0.101951 O\n0.802051 0.701333 0.601951 O\n0.298667 0.197949 0.898049 O\n0.275265 0.262410 0.060455 O\n0.737590 0.724735 0.439545 O\n0.724735 0.737590 0.939545 O\n0.262410 0.275265 0.560455 O\n0.818455 0.285137 0.079477 O\n0.714863 0.181545 0.420523 O\n0.181545 0.714863 0.920523 O\n0.285137 0.818455 0.579477 O\n0.604970 0.526951 0.340174 O\n0.473049 0.395030 0.159826 O\n0.395030 0.473049 0.659826 O\n0.526951 0.604970 0.840174 O\n0.979162 0.208413 0.319342 O\n0.791587 0.020838 0.180658 O\n0.020838 0.791587 0.680658 O\n0.208413 0.979162 0.819342 O\n",
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],
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"density": 1.728856292313527,
"density_atomic": 0.05598751630110403,
"volume": 535.8337354823583,
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"formula_full": "Co2 N4 O24",
"formula_reduced": "Co(NO6)2",
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{
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"structure_string": "Li5 Nb2 Fe5 O12\n1.0\n5.209636 0.000000 0.000000\n2.590008 4.637996 0.000000\n2.171447 0.002160 10.019033\nLi Nb Fe O\n5 2 5 12\ndirect\n0.679334 0.152617 0.503273 Li\n0.826639 0.853519 0.993722 Li\n0.165028 0.152983 0.997923 Li\n0.327664 0.851385 0.507472 Li\n0.919499 0.161361 0.749443 Li\n0.239793 0.505396 0.749502 Nb\n0.734960 0.519710 0.248987 Nb\n0.079930 0.823555 0.249838 Fe\n0.504327 0.489026 0.994040 Fe\n0.001838 0.498193 0.502340 Fe\n0.430329 0.154689 0.251281 Fe\n0.584247 0.837768 0.751712 Fe\n0.204146 0.809343 0.867535 O\n0.985032 0.815080 0.630705 O\n0.373621 0.502433 0.376895 O\n0.128066 0.504427 0.126170 O\n0.519917 0.179379 0.862794 O\n0.293286 0.191420 0.633661 O\n0.701260 0.819105 0.380747 O\n0.488704 0.808994 0.123516 O\n0.885788 0.496292 0.871227 O\n0.613457 0.510590 0.635656 O\n0.023792 0.185505 0.361708 O\n0.789345 0.177224 0.129853 O\n",
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"formula_full": "Li5 Nb2 Fe5 O12",
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{
"id": "mp-1111740",
"created_at": "2022-09-04T14:46:56.264460Z",
"structure_string": "Na2 In1 Hg1 Br6\n1.0\n0.000000 5.630404 5.630404\n5.630404 0.000000 5.630404\n5.630404 5.630404 0.000000\nNa In Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.756696 0.243304 0.243304 Br\n0.243304 0.243304 0.756696 Br\n0.243304 0.756696 0.756696 Br\n0.243304 0.756696 0.243304 Br\n0.756696 0.243304 0.756696 Br\n0.756696 0.756696 0.243304 Br\n",
"nsites": 10,
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"volume": 356.98393279916843,
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"formula_full": "Na2 In1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -27.24426592,
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{
"id": "mp-861061",
"created_at": "2022-09-04T14:46:56.266141Z",
"structure_string": "Li4 Si6 Ni6 O20\n1.0\n2.386778 7.825898 0.000000\n-2.386778 7.825898 0.000000\n0.000000 0.577025 10.210660\nLi Si Ni O\n4 6 6 20\ndirect\n0.265510 0.844358 0.027281 Li\n0.844358 0.265510 0.527281 Li\n0.155642 0.734490 0.472719 Li\n0.734490 0.155642 0.972719 Li\n0.843608 0.469273 0.093467 Si\n0.469273 0.843608 0.593467 Si\n0.530727 0.156392 0.406533 Si\n0.156392 0.530727 0.906533 Si\n0.810925 0.189075 0.250000 Si\n0.189075 0.810925 0.750000 Si\n0.380355 0.934825 0.284704 Ni\n0.934825 0.380355 0.784704 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.065175 0.619645 0.215296 Ni\n0.619645 0.065175 0.715296 Ni\n0.044107 0.052614 0.357526 O\n0.644050 0.485955 0.169905 O\n0.052614 0.044107 0.857526 O\n0.485955 0.644050 0.669905 O\n0.182608 0.127810 0.102376 O\n0.612665 0.700634 0.448440 O\n0.127810 0.182608 0.602376 O\n0.700634 0.612665 0.948440 O\n0.751542 0.714431 0.166818 O\n0.714431 0.751542 0.666818 O\n0.285569 0.248458 0.333182 O\n0.248458 0.285569 0.833182 O\n0.299366 0.387335 0.051560 O\n0.872190 0.817392 0.397624 O\n0.387335 0.299366 0.551560 O\n0.817392 0.872190 0.897624 O\n0.514045 0.355950 0.330095 O\n0.947386 0.955893 0.142474 O\n0.355950 0.514045 0.830095 O\n0.955893 0.947386 0.642474 O\n",
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"volume": 381.4433254862236,
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"formula_full": "Li4 Si6 Ni6 O20",
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"spacegroup": 15
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{
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