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{
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{
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"formula_full": "Nd12 Si8 S34",
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{
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"structure_string": "Cd2 Br4 O8\n1.0\n3.735596 0.000000 0.000000\n0.000000 7.554935 0.000000\n0.000000 0.000000 8.898071\nCd Br O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.778477 0.392419 Br\n0.000000 0.221523 0.607581 Br\n0.500000 0.721523 0.892419 Br\n0.500000 0.278477 0.107581 Br\n0.500000 0.277305 0.347414 O\n0.500000 0.722695 0.652586 O\n0.000000 0.222695 0.847414 O\n0.000000 0.777305 0.152586 O\n0.500000 0.723892 0.113880 O\n0.500000 0.276108 0.886120 O\n0.000000 0.776108 0.613880 O\n0.000000 0.223892 0.386120 O\n",
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{
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{
"id": "mp-16240",
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"structure_string": "Ag6 Sb2\n1.0\n4.948358 0.000000 0.000000\n0.000000 5.318272 0.000000\n0.000000 0.000000 6.084502\nAg Sb\n6 2\ndirect\n0.500000 0.329829 0.000000 Ag\n0.000000 0.670171 0.500000 Ag\n0.000000 0.155892 0.252233 Ag\n0.500000 0.844108 0.247767 Ag\n0.000000 0.155892 0.747767 Ag\n0.500000 0.844108 0.752233 Ag\n0.000000 0.669053 0.000000 Sb\n0.500000 0.330947 0.500000 Sb\n",
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{
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{
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"structure_string": "Na4 P8 H20 C4 O24\n1.0\n8.315110 0.000000 -1.228825\n0.000000 8.219791 0.000000\n0.249109 0.000000 9.978415\nNa P H C O\n4 8 20 4 24\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.304983 0.633036 0.326759 P\n0.804983 0.866964 0.826759 P\n0.695017 0.366964 0.673241 P\n0.195017 0.133036 0.173241 P\n0.650363 0.738033 0.252538 P\n0.150363 0.761967 0.752538 P\n0.349637 0.261967 0.747462 P\n0.849637 0.238033 0.247462 P\n0.240053 0.809833 0.162422 H\n0.740053 0.690167 0.662422 H\n0.759947 0.190167 0.837578 H\n0.259947 0.309833 0.337578 H\n0.229243 0.763856 0.508130 H\n0.729243 0.736144 0.008130 H\n0.770757 0.236144 0.491870 H\n0.270757 0.263856 0.991870 H\n0.832713 0.546233 0.240121 H\n0.332713 0.953767 0.740121 H\n0.167287 0.453767 0.759879 H\n0.667287 0.046233 0.259879 H\n0.506299 0.488279 0.226336 H\n0.006299 0.011721 0.726336 H\n0.493701 0.511721 0.773664 H\n0.993701 0.988279 0.273664 H\n0.566364 0.538750 0.398573 H\n0.066364 0.961250 0.898573 H\n0.433636 0.461250 0.601427 H\n0.933636 0.038750 0.101427 H\n0.509267 0.586569 0.301546 C\n0.009267 0.913431 0.801546 C\n0.490733 0.413431 0.698454 C\n0.990733 0.086569 0.198454 C\n0.212269 0.692075 0.188720 O\n0.712269 0.807925 0.688720 O\n0.787731 0.307925 0.811280 O\n0.287731 0.192075 0.311280 O\n0.312393 0.775552 0.432147 O\n0.812393 0.724448 0.932147 O\n0.687607 0.224448 0.567853 O\n0.187607 0.275552 0.067853 O\n0.224652 0.483213 0.375287 O\n0.724652 0.016787 0.875287 O\n0.775348 0.516787 0.624713 O\n0.275348 0.983213 0.124713 O\n0.640574 0.892524 0.334635 O\n0.140574 0.607476 0.834635 O\n0.359426 0.107476 0.665365 O\n0.859426 0.392524 0.165365 O\n0.623856 0.763850 0.099712 O\n0.123856 0.736150 0.599712 O\n0.376144 0.236150 0.900288 O\n0.876144 0.263850 0.400288 O\n0.818770 0.652646 0.294478 O\n0.318770 0.847354 0.794478 O\n0.181230 0.347354 0.705522 O\n0.681230 0.152646 0.205522 O\n",
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{
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"structure_string": "Lu1 Hg1\n1.0\n3.655831 0.000000 0.000000\n0.000000 3.655831 0.000000\n0.000000 0.000000 3.655831\nLu Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Hg\n",
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{
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"structure_string": "K12 Te12 O24 F12\n1.0\n15.268372 0.000000 0.000000\n0.000000 6.349619 0.000000\n0.000000 5.458266 12.066642\nK Te O F\n12 12 24 12\ndirect\n0.684524 0.793051 0.985332 K\n0.314980 0.840542 0.368020 K\n0.185020 0.840542 0.868020 K\n0.814980 0.159458 0.131980 K\n0.928722 0.337464 0.398952 K\n0.685020 0.159458 0.631980 K\n0.184524 0.206949 0.514668 K\n0.428722 0.662536 0.101048 K\n0.571278 0.337464 0.898952 K\n0.071278 0.662536 0.601048 K\n0.815476 0.793051 0.485332 K\n0.315476 0.206949 0.014668 K\n0.551272 0.081972 0.217955 Te\n0.448728 0.918028 0.782045 Te\n0.815730 0.426531 0.802572 Te\n0.684270 0.426531 0.302572 Te\n0.038431 0.319308 0.906811 Te\n0.461569 0.319308 0.406811 Te\n0.948728 0.081972 0.717955 Te\n0.051272 0.918028 0.282045 Te\n0.315730 0.573469 0.697428 Te\n0.184270 0.573469 0.197428 Te\n0.961569 0.680692 0.093189 Te\n0.538431 0.680692 0.593189 Te\n0.023546 0.160581 0.599032 O\n0.468961 0.631243 0.316164 O\n0.393622 0.615912 0.819859 O\n0.254816 0.821935 0.177918 O\n0.950939 0.817386 0.198769 O\n0.245184 0.821935 0.677918 O\n0.976454 0.839419 0.400968 O\n0.523546 0.839419 0.900968 O\n0.098095 0.734169 0.082230 O\n0.901905 0.265831 0.917770 O\n0.531039 0.368757 0.683836 O\n0.450939 0.182614 0.301231 O\n0.606378 0.384088 0.180141 O\n0.476454 0.160581 0.099032 O\n0.401905 0.734169 0.582230 O\n0.968961 0.368757 0.183836 O\n0.549061 0.817386 0.698769 O\n0.745184 0.178065 0.822082 O\n0.031039 0.631243 0.816164 O\n0.106378 0.615912 0.319859 O\n0.598095 0.265831 0.417770 O\n0.049061 0.182614 0.801231 O\n0.893622 0.384088 0.680141 O\n0.754816 0.178065 0.322082 O\n0.257598 0.530594 0.069345 F\n0.242402 0.530594 0.569345 F\n0.176963 0.340467 0.889496 F\n0.757598 0.469406 0.430655 F\n0.742402 0.469406 0.930655 F\n0.323037 0.340467 0.389496 F\n0.148305 0.983838 0.383342 F\n0.823037 0.659533 0.110504 F\n0.851695 0.016162 0.616658 F\n0.351695 0.983838 0.883342 F\n0.648305 0.016162 0.116658 F\n0.676963 0.659533 0.610504 F\n",
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{
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"structure_string": "K1 Mg1 C2 O10\n1.0\n0.157925 0.189004 5.167354\n6.427918 0.122451 -1.908311\n-3.096402 6.496460 0.014886\nK Mg C O\n1 1 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Mg\n0.616338 0.299564 0.796918 C\n0.383662 0.700436 0.203082 C\n0.523092 0.225975 0.245660 O\n0.476908 0.774025 0.754340 O\n0.687987 0.438380 0.711988 O\n0.312013 0.561620 0.288012 O\n0.835671 0.731596 0.484768 O\n0.164329 0.268404 0.515232 O\n0.781276 0.301409 0.927496 O\n0.218724 0.698591 0.072504 O\n0.615447 0.840639 0.242220 O\n0.384553 0.159361 0.757780 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mg",
"C",
"O"
],
"chemical_system": "C-K-Mg-O",
"density": 1.8607422359512225,
"density_atomic": 0.06340633239761974,
"volume": 220.79813593705913,
"volume_molar": 9.497696101132748,
"formula_full": "K1 Mg1 C2 O10",
"formula_reduced": "KMg(CO5)2",
"formula_anonymous": "ABC2D10",
"energy": -83.8734757,
"energy_per_atom": -5.99096255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.0034757,
"band_gap": 0.0758999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.00058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.449000Z",
"spacegroup": 2
},
{
"id": "mp-623028",
"created_at": "2022-09-04T14:47:59.292764Z",
"structure_string": "Cs4 Nb2 Ag2 S8\n1.0\n0.000000 7.256399 12.590333\n2.998090 0.000000 12.590333\n2.998090 7.256399 0.000000\nCs Nb Ag S\n4 2 2 8\ndirect\n0.821436 0.821436 0.178564 Cs\n0.178564 0.178564 0.821436 Cs\n0.428564 0.428564 0.071436 Cs\n0.071436 0.071436 0.428564 Cs\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Ag\n0.743528 0.363190 0.067474 S\n0.424191 0.182526 0.886810 S\n0.886810 0.506472 0.424191 S\n0.182526 0.424191 0.506472 S\n0.067474 0.825809 0.743528 S\n0.363190 0.743528 0.825809 S\n0.506472 0.886810 0.182526 S\n0.825809 0.067474 0.363190 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Nb",
"Ag",
"S"
],
"chemical_system": "Ag-Cs-Nb-S",
"density": 3.606203484120718,
"density_atomic": 0.029206999921188394,
"volume": 547.8138817124009,
"volume_molar": 20.618826912212924,
"formula_full": "Cs4 Nb2 Ag2 S8",
"formula_reduced": "Cs2NbAgS4",
"formula_anonymous": "ABC2D4",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -79.24254045,
"band_gap": 2.2195,
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"is_magnetic": false,
"total_magnetization": 0.0013268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 70
},
{
"id": "mp-19012",
"created_at": "2022-09-04T14:48:05.524694Z",
"structure_string": "Ca4 Mo4 O12\n1.0\n5.525752 0.000000 0.000000\n0.000000 5.703386 0.000000\n0.000000 0.000000 7.986667\nCa Mo O\n4 4 12\ndirect\n0.990590 0.047413 0.250000 Ca\n0.490591 0.452587 0.750000 Ca\n0.509410 0.547412 0.250000 Ca\n0.009409 0.952588 0.750000 Ca\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500001 Mo\n0.500000 0.000000 0.500001 Mo\n0.693006 0.295654 0.446424 O\n0.193006 0.204345 0.553576 O\n0.806993 0.795655 0.053576 O\n0.306993 0.704345 0.946424 O\n0.306993 0.704345 0.553576 O\n0.806993 0.795655 0.446424 O\n0.193006 0.204345 0.946424 O\n0.693006 0.295654 0.053576 O\n0.099422 0.456861 0.250000 O\n0.599424 0.043138 0.750000 O\n0.900577 0.543138 0.750000 O\n0.400577 0.956861 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Ca-Mo-O",
"density": 4.855963514719121,
"density_atomic": 0.07945848197378474,
"volume": 251.7037766540579,
"volume_molar": 7.578977864171692,
"formula_full": "Ca4 Mo4 O12",
"formula_reduced": "CaMoO3",
"formula_anonymous": "ABC3",
"energy": -163.0408413,
"energy_per_atom": -8.152042065,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -141.9888413,
"band_gap": 1.1315999999999995,
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"is_magnetic": true,
"total_magnetization": 8.000398,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.132000Z",
"spacegroup": 62
}
]
}