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{
"id": "mp-1209850",
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"structure_string": "Ni5 B2 Sb1 O10\n1.0\n3.143656 0.000000 0.000000\n0.000000 5.461901 0.000000\n0.000000 0.933436 10.772938\nNi B Sb O\n5 2 1 10\ndirect\n0.500000 0.719510 0.210314 Ni\n0.500000 0.280490 0.789686 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.794010 0.742217 B\n0.000000 0.205990 0.257783 B\n0.000000 0.500000 0.500000 Sb\n0.500000 0.744783 0.029250 O\n0.500000 0.255217 0.970750 O\n0.500000 0.692541 0.403476 O\n0.500000 0.307459 0.596524 O\n0.000000 0.823844 0.606231 O\n0.000000 0.176156 0.393769 O\n0.000000 0.992626 0.200638 O\n0.000000 0.007374 0.799362 O\n0.000000 0.441123 0.203746 O\n0.000000 0.558877 0.796254 O\n",
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{
"id": "mp-1215421",
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"structure_string": "Yb1 Ag1 S2\n1.0\n3.888876 0.000000 0.000000\n0.000000 3.888876 0.000000\n0.000000 0.000000 5.505478\nYb Ag S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
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{
"id": "mp-766421",
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"structure_string": "Li12 Cr4 P8 O32\n1.0\n-8.116141 0.000000 0.000000\n2.552827 8.072010 0.000000\n-0.005422 -0.044977 -10.311943\nLi Cr P O\n12 4 8 32\ndirect\n0.347857 0.842080 0.148242 Li\n0.536595 0.770266 0.429862 Li\n0.458978 0.730853 0.915805 Li\n0.654749 0.669167 0.656684 Li\n0.616816 0.607031 0.167461 Li\n0.384659 0.402414 0.838499 Li\n0.358556 0.325190 0.341623 Li\n0.818907 0.346917 0.153546 Li\n0.159352 0.132728 0.661855 Li\n0.475882 0.220678 0.583349 Li\n0.636087 0.167567 0.851192 Li\n0.604934 0.097140 0.336104 Li\n0.875393 0.877248 0.855229 Cr\n0.124013 0.622855 0.357792 Cr\n0.885212 0.377396 0.653051 Cr\n0.122950 0.132508 0.147112 Cr\n0.217579 0.949199 0.411584 P\n0.724260 0.975556 0.086391 P\n0.283743 0.511516 0.579332 P\n0.212572 0.454965 0.090957 P\n0.787896 0.555270 0.913898 P\n0.715583 0.475724 0.415193 P\n0.285864 0.024813 0.906802 P\n0.778353 0.053518 0.592364 P\n0.250051 0.004001 0.058470 O\n0.342589 0.856688 0.349365 O\n0.044027 0.804880 0.415861 O\n0.705218 0.987119 0.461730 O\n0.353039 0.886094 0.864384 O\n0.902012 0.953866 0.123838 O\n0.790634 0.909801 0.680397 O\n0.578429 0.809830 0.104561 O\n0.434654 0.669279 0.595708 O\n0.195825 0.600399 0.177948 O\n0.110864 0.539105 0.625158 O\n0.645593 0.607043 0.355839 O\n0.285982 0.521244 0.960601 O\n0.961074 0.699298 0.908738 O\n0.657945 0.639718 0.849665 O\n0.253572 0.474682 0.428116 O\n0.757227 0.512898 0.564346 O\n0.322853 0.356522 0.159795 O\n0.032909 0.315321 0.083918 O\n0.732880 0.494503 0.049969 O\n0.321357 0.364366 0.648870 O\n0.883635 0.463340 0.345270 O\n0.802586 0.408707 0.827928 O\n0.578668 0.302214 0.405438 O\n0.412628 0.196465 0.877340 O\n0.203058 0.088148 0.318124 O\n0.110368 0.029300 0.839515 O\n0.682903 0.115688 0.160261 O\n0.279533 0.028707 0.541381 O\n0.961836 0.187926 0.587447 O\n0.675544 0.163539 0.658959 O\n0.739972 0.012815 0.935087 O\n",
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"spacegroup": 1
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{
"id": "mp-758920",
"created_at": "2022-09-04T14:41:17.434260Z",
"structure_string": "Ba6 V4 P12 H12 O48\n1.0\n12.718607 -4.766655 0.000000\n12.718607 4.766655 0.000000\n10.932169 0.000000 8.060499\nBa V P H O\n6 4 12 12 48\ndirect\n0.750000 0.160810 0.339190 Ba\n0.660810 0.250000 0.839190 Ba\n0.839190 0.660810 0.250000 Ba\n0.160810 0.339190 0.750000 Ba\n0.339190 0.750000 0.160810 Ba\n0.250000 0.839190 0.660810 Ba\n0.250000 0.250000 0.250000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 V\n0.602053 0.046769 0.255385 P\n0.046769 0.255385 0.602053 P\n0.897947 0.244615 0.453231 P\n0.255385 0.602053 0.046769 P\n0.546769 0.102053 0.755385 P\n0.755385 0.546769 0.102053 P\n0.244615 0.453231 0.897947 P\n0.453231 0.897947 0.244615 P\n0.102053 0.755385 0.546769 P\n0.744615 0.397947 0.953231 P\n0.953231 0.744615 0.397947 P\n0.397947 0.953231 0.744615 P\n0.986146 0.065416 0.390752 H\n0.609248 0.013854 0.934584 H\n0.513854 0.109248 0.434584 H\n0.934584 0.609248 0.013854 H\n0.890752 0.565416 0.486146 H\n0.565416 0.486146 0.890752 H\n0.434584 0.513854 0.109248 H\n0.065416 0.390752 0.986146 H\n0.109248 0.434584 0.513854 H\n0.486146 0.890752 0.565416 H\n0.390752 0.986146 0.065416 H\n0.013854 0.934584 0.609248 H\n0.780505 0.000504 0.116571 O\n0.482102 0.189197 0.173155 O\n0.310803 0.017898 0.326845 O\n0.326845 0.310803 0.017898 O\n0.189197 0.173155 0.482102 O\n0.000504 0.116571 0.780505 O\n0.938039 0.098333 0.604372 O\n0.902798 0.181929 0.386956 O\n0.017898 0.326845 0.310803 O\n0.173155 0.482102 0.189197 O\n0.613044 0.097202 0.818071 O\n0.901667 0.395628 0.061961 O\n0.895628 0.401667 0.561961 O\n0.597202 0.113044 0.318071 O\n0.719495 0.383429 0.499496 O\n0.116571 0.780505 0.000504 O\n0.438039 0.104372 0.598333 O\n0.395628 0.061961 0.901667 O\n0.681929 0.402798 0.886956 O\n0.500504 0.280505 0.616571 O\n0.886956 0.681929 0.402798 O\n0.818071 0.613044 0.097202 O\n0.598333 0.438039 0.104372 O\n0.616571 0.500504 0.280505 O\n0.383429 0.499496 0.719495 O\n0.401667 0.561961 0.895628 O\n0.181929 0.386956 0.902798 O\n0.113044 0.318071 0.597202 O\n0.499496 0.719495 0.383429 O\n0.318071 0.597202 0.113044 O\n0.561961 0.895628 0.401667 O\n0.604372 0.938039 0.098333 O\n0.883429 0.219495 0.999496 O\n0.280505 0.616571 0.500504 O\n0.402798 0.886956 0.681929 O\n0.104372 0.598333 0.438039 O\n0.098333 0.604372 0.938039 O\n0.386956 0.902798 0.181929 O\n0.982102 0.673155 0.689197 O\n0.826845 0.517898 0.810803 O\n0.097202 0.818071 0.613044 O\n0.061961 0.901667 0.395628 O\n0.999496 0.883429 0.219495 O\n0.810803 0.826845 0.517898 O\n0.673155 0.689197 0.982102 O\n0.517898 0.810803 0.826845 O\n0.689197 0.982102 0.673155 O\n0.219495 0.999496 0.883429 O\n",
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"formula_full": "Ba6 V4 P12 H12 O48",
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"energy": -603.32491076,
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},
{
"id": "mp-17230",
"created_at": "2022-09-04T14:41:17.438046Z",
"structure_string": "Nb10 Ga2 Sn4\n1.0\n-5.361445 5.361445 2.601604\n5.361445 -5.361445 2.601604\n5.361445 5.361445 -2.601604\nNb Ga Sn\n10 2 4\ndirect\n0.250000 0.750000 0.500000 Nb\n0.750000 0.250000 0.500000 Nb\n0.782423 0.929179 0.711603 Nb\n0.929179 0.217577 0.146756 Nb\n0.070821 0.782423 0.853244 Nb\n0.217577 0.070821 0.288397 Nb\n0.570821 0.717577 0.288397 Nb\n0.429179 0.282423 0.711603 Nb\n0.282423 0.570821 0.853244 Nb\n0.717577 0.429179 0.146756 Nb\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.331250 0.831250 0.162501 Sn\n0.831250 0.668750 0.500000 Sn\n0.168750 0.331250 0.500000 Sn\n0.668750 0.168750 0.837499 Sn\n",
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{
"id": "mp-1233836",
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"structure_string": "K2 Ca1 Nd4 Nb2 O12\n1.0\n5.891769 -0.000927 0.000028\n-2.946826 6.035321 -1.711693\n-0.000015 0.124743 9.178816\nK Ca Nd Nb O\n2 1 4 2 12\ndirect\n0.115985 0.232522 0.487074 K\n0.853759 0.706539 0.452490 K\n0.922875 0.846116 0.782646 Ca\n0.163733 0.327462 0.956349 Nd\n0.578172 0.156265 0.183227 Nd\n0.409103 0.818368 0.810232 Nd\n0.873154 0.746236 0.093951 Nd\n0.647794 0.296078 0.705483 Nb\n0.344584 0.688929 0.291977 Nb\n0.993538 0.538582 0.825171 O\n0.221151 0.914608 0.288881 O\n0.234335 0.002012 0.991565 O\n0.783619 0.080966 0.711904 O\n0.693591 0.914710 0.288917 O\n0.767695 0.002000 0.991597 O\n0.296808 0.081067 0.711993 O\n0.991805 0.469849 0.182302 O\n0.665480 0.331220 0.511260 O\n0.326288 0.652842 0.489711 O\n0.477801 0.469644 0.182418 O\n0.544980 0.538802 0.825137 O\n",
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{
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"structure_string": "Mn3 Nb3 Si3\n1.0\n3.211964 -5.563284 0.000000\n3.211964 5.563284 0.000000\n0.000000 0.000000 3.498326\nMn Nb Si\n3 3 3\ndirect\n0.244761 0.000000 0.000000 Mn\n0.755239 0.755239 0.000000 Mn\n0.000000 0.244761 0.000000 Mn\n0.000000 0.588781 0.500000 Nb\n0.411219 0.411219 0.500000 Nb\n0.588781 0.000000 0.500000 Nb\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n",
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{
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"structure_string": "Li2 V3 Sn1 O8\n1.0\n5.238024 -3.022108 0.000000\n5.238024 3.022108 0.000000\n3.494402 0.000000 4.935503\nLi V Sn O\n2 3 1 8\ndirect\n0.120342 0.120342 0.120342 Li\n0.499448 0.499448 0.499448 Li\n0.493099 0.023377 0.493099 V\n0.023377 0.493099 0.493099 V\n0.493099 0.493099 0.023377 V\n0.879473 0.879473 0.879473 Sn\n0.257306 0.257306 0.257306 O\n0.251507 0.251507 0.713758 O\n0.713758 0.251507 0.251507 O\n0.251507 0.713758 0.251507 O\n0.745042 0.284505 0.745042 O\n0.284505 0.745042 0.745042 O\n0.745042 0.745042 0.284505 O\n0.742494 0.742494 0.742494 O\n",
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{
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{
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"created_at": "2022-09-04T14:41:17.469168Z",
"structure_string": "Zn28 Si4 N24\n1.0\n10.188558 0.000000 0.000000\n0.000000 5.557892 0.000000\n0.000000 0.000000 12.583757\nZn Si N\n28 4 24\ndirect\n0.983980 0.726518 0.040947 Zn\n0.516020 0.773482 0.540947 Zn\n0.483980 0.773482 0.959053 Zn\n0.016020 0.726518 0.459053 Zn\n0.016020 0.273482 0.959053 Zn\n0.483980 0.226518 0.459053 Zn\n0.516020 0.226518 0.040947 Zn\n0.983980 0.273482 0.540947 Zn\n0.238650 0.640493 0.654808 Zn\n0.261350 0.859507 0.154808 Zn\n0.738650 0.859507 0.345192 Zn\n0.761350 0.640493 0.845192 Zn\n0.761350 0.359507 0.345192 Zn\n0.738650 0.140493 0.845192 Zn\n0.261350 0.140493 0.654808 Zn\n0.238650 0.359507 0.154808 Zn\n0.213412 0.721910 0.920748 Zn\n0.286588 0.778090 0.420748 Zn\n0.713412 0.778090 0.079252 Zn\n0.786588 0.721910 0.579252 Zn\n0.786588 0.278090 0.079252 Zn\n0.713412 0.221910 0.579252 Zn\n0.286588 0.221910 0.920748 Zn\n0.213412 0.278090 0.420748 Zn\n0.000000 0.422094 0.750000 Zn\n0.500000 0.077906 0.250000 Zn\n0.000000 0.577906 0.250000 Zn\n0.500000 0.922094 0.750000 Zn\n0.000000 0.916273 0.750000 Si\n0.500000 0.583727 0.250000 Si\n0.000000 0.083727 0.250000 Si\n0.500000 0.416273 0.750000 Si\n0.127232 0.713017 0.782501 N\n0.372768 0.786983 0.282501 N\n0.627232 0.786983 0.217499 N\n0.872768 0.713017 0.717499 N\n0.872768 0.286983 0.217499 N\n0.627232 0.213017 0.717499 N\n0.372768 0.213017 0.782501 N\n0.127232 0.286983 0.282501 N\n0.167912 0.568090 0.510531 N\n0.332088 0.931910 0.010531 N\n0.667912 0.931910 0.489469 N\n0.832088 0.568090 0.989469 N\n0.832088 0.431910 0.489469 N\n0.667912 0.068090 0.989469 N\n0.332088 0.068090 0.510531 N\n0.167912 0.431910 0.010531 N\n0.435149 0.621731 0.656523 N\n0.064851 0.878269 0.156523 N\n0.935149 0.878269 0.343477 N\n0.564851 0.621731 0.843477 N\n0.564851 0.378269 0.343477 N\n0.935149 0.121731 0.843477 N\n0.064851 0.121731 0.656523 N\n0.435149 0.378269 0.156523 N\n",
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"elements": [
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],
"chemical_system": "N-Si-Zn",
"density": 5.313028994918838,
"density_atomic": 0.07858775423545675,
"volume": 712.5792121787629,
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"formula_full": "Zn28 Si4 N24",
"formula_reduced": "Zn7SiN6",
"formula_anonymous": "AB6C7",
"energy": -267.90299499,
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"formation_energy": null,
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"energy_uncorrected": -259.23899499,
"band_gap": 0.5856000000000003,
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"updated_at": "2021-11-28T01:35:18.498000Z",
"spacegroup": 60
},
{
"id": "mp-570860",
"created_at": "2022-09-04T14:41:17.472002Z",
"structure_string": "Dy1 Sn3\n1.0\n4.710135 0.000000 0.000000\n0.000000 4.710135 0.000000\n0.000000 0.000000 4.710135\nDy Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Dy-Sn",
"density": 8.241507679009684,
"density_atomic": 0.0382789420857018,
"volume": 104.49609581802173,
"volume_molar": 15.732254947164355,
"formula_full": "Dy1 Sn3",
"formula_reduced": "DySn3",
"formula_anonymous": "AB3",
"energy": -18.33404224,
"energy_per_atom": -4.58351056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -18.33404224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076984,
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"updated_at": "2021-11-28T01:35:15.947000Z",
"spacegroup": 221
},
{
"id": "mp-1175510",
"created_at": "2022-09-04T14:41:16.464119Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.210760 -0.019657 -2.787926\n-3.055879 9.632900 0.487028\n-0.241662 -0.302505 5.897455\nLi Mn Co O\n9 2 5 16\ndirect\n0.002280 0.004459 0.506409 Li\n0.000000 0.250000 0.250000 Li\n0.997720 0.495541 0.993591 Li\n0.499615 0.002129 0.002110 Li\n0.500000 0.250000 0.750000 Li\n0.500385 0.497871 0.497890 Li\n0.500000 0.750000 0.250000 Li\n0.000000 0.750000 0.750000 Li\n0.000000 0.250000 0.750000 Li\n0.997860 0.004525 0.002998 Mn\n0.002140 0.495475 0.497002 Mn\n0.000000 0.750000 0.250000 Co\n0.510387 0.009121 0.505515 Co\n0.500000 0.250000 0.250000 Co\n0.489613 0.490879 0.994485 Co\n0.500000 0.750000 0.750000 Co\n0.761113 0.877259 0.115187 O\n0.757983 0.114900 0.879081 O\n0.757056 0.378153 0.593229 O\n0.269413 0.870805 0.622336 O\n0.229344 0.114809 0.357116 O\n0.288292 0.375422 0.126827 O\n0.236247 0.614229 0.848684 O\n0.774941 0.623819 0.370303 O\n0.242944 0.121847 0.906771 O\n0.242017 0.385100 0.620919 O\n0.238887 0.622741 0.384813 O\n0.711708 0.124578 0.373173 O\n0.770656 0.385191 0.142884 O\n0.730587 0.629195 0.877664 O\n0.763753 0.885771 0.651316 O\n0.225059 0.876181 0.129697 O\n",
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.177797097616579,
"density_atomic": 0.1113548269659941,
"volume": 287.3696710944759,
"volume_molar": 5.408064404643241,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:35:15.351000Z",
"spacegroup": 2
}
]
}