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{
"id": "mp-778052",
"created_at": "2022-09-04T14:41:00.039129Z",
"structure_string": "Sm6 Te3 O18\n1.0\n4.642325 -8.040744 0.000000\n4.642325 8.040744 0.000000\n0.000000 0.000000 5.369469\nSm Te O\n6 3 18\ndirect\n0.000000 0.613943 0.500000 Sm\n0.000000 0.276375 0.000000 Sm\n0.386057 0.386057 0.500000 Sm\n0.276375 0.000000 0.000000 Sm\n0.723625 0.723625 0.000000 Sm\n0.613943 0.000000 0.500000 Sm\n0.333333 0.666667 0.998907 Te\n0.000000 0.000000 0.500000 Te\n0.666667 0.333333 0.001093 Te\n0.071876 0.876125 0.292019 O\n0.227010 0.759421 0.788664 O\n0.136918 0.543009 0.208812 O\n0.406091 0.863082 0.208812 O\n0.240579 0.467589 0.788664 O\n0.123875 0.195751 0.292019 O\n0.195751 0.123875 0.707981 O\n0.532411 0.772990 0.788664 O\n0.456991 0.593909 0.208812 O\n0.804249 0.928124 0.292019 O\n0.467589 0.240579 0.211336 O\n0.593909 0.456991 0.791188 O\n0.543009 0.136918 0.791188 O\n0.772990 0.532411 0.211336 O\n0.928124 0.804249 0.707981 O\n0.759421 0.227010 0.211336 O\n0.863082 0.406091 0.791188 O\n0.876125 0.071876 0.707981 O\n",
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{
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"structure_string": "Li1 Al4 Zn2 O8\n1.0\n5.789696 -0.008461 -0.058798\n2.887522 5.001333 0.000000\n2.836386 1.696634 5.014353\nLi Al Zn O\n1 4 2 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.146749 0.143186 0.066880 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.853251 0.856814 0.933120 Al\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.259293 0.228440 0.256367 O\n0.290586 0.253062 0.703292 O\n0.259293 0.755901 0.256367 O\n0.738825 0.240161 0.280854 O\n0.261175 0.759839 0.719146 O\n0.740707 0.244099 0.743633 O\n0.709414 0.746938 0.296708 O\n0.740707 0.771560 0.743633 O\n",
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{
"id": "mp-1207191",
"created_at": "2022-09-04T14:41:00.095651Z",
"structure_string": "Ti1 Cu2 Sb1\n1.0\n0.000000 3.178804 3.178804\n3.178804 0.000000 3.178804\n3.178804 3.178804 0.000000\nTi Cu Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Sb\n",
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"spacegroup": 225
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{
"id": "mp-759672",
"created_at": "2022-09-04T14:41:00.143727Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n-0.095148 0.057091 5.036149\n3.088186 5.146452 -0.000001\n-8.425259 5.055614 0.215916\nLi V O F\n4 4 4 12\ndirect\n0.767500 0.648663 0.301576 Li\n0.767568 0.148597 0.801579 Li\n0.732501 0.648662 0.698424 Li\n0.732432 0.148599 0.198420 Li\n0.749998 0.625735 0.000005 V\n0.749999 0.125942 0.499994 V\n0.249993 0.850965 0.500006 V\n0.250001 0.350995 0.999997 V\n0.934109 0.411732 0.099141 O\n0.934088 0.911787 0.599120 O\n0.565883 0.411724 0.900856 O\n0.565925 0.911795 0.400883 O\n0.104710 0.144398 0.884497 F\n0.104379 0.644400 0.384645 F\n0.395293 0.144400 0.115503 F\n0.395625 0.644400 0.615354 F\n0.430066 0.594536 0.117197 F\n0.430071 0.094622 0.617195 F\n0.069936 0.594535 0.882803 F\n0.069926 0.094623 0.382805 F\n0.839477 0.854420 0.125958 F\n0.839593 0.354456 0.625979 F\n0.660527 0.854411 0.874045 F\n0.660401 0.354466 0.374017 F\n",
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"spacegroup": 5
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{
"id": "mp-18905",
"created_at": "2022-09-04T14:41:00.150050Z",
"structure_string": "Fe4 O4\n1.0\n-4.346597 0.000951 0.002201\n-2.175237 4.502571 2.176079\n0.002202 -0.000917 -4.348339\nFe O\n4 4\ndirect\n0.499990 0.999957 0.499948 Fe\n0.250018 0.500022 0.250042 Fe\n0.000012 0.000056 0.000068 Fe\n0.749977 0.499969 0.749945 Fe\n0.500029 0.000026 0.999990 O\n0.999993 0.999968 0.500025 O\n0.750006 0.500036 0.249976 O\n0.249975 0.499967 0.750006 O\n",
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"formula_full": "Fe4 O4",
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"energy": -62.242686,
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{
"id": "mp-753187",
"created_at": "2022-09-04T14:41:00.166052Z",
"structure_string": "Fe12 O8 F8\n1.0\n6.111373 0.000000 0.000000\n0.000000 6.450424 0.000000\n0.000000 0.000000 8.541071\nFe O F\n12 8 8\ndirect\n0.500000 0.250000 0.191542 Fe\n0.000000 0.250000 0.191542 Fe\n0.750000 0.748576 0.226087 Fe\n0.250000 0.751424 0.226087 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.250000 0.251424 0.773913 Fe\n0.750000 0.248576 0.773913 Fe\n0.000000 0.750000 0.808458 Fe\n0.500000 0.750000 0.808458 Fe\n0.001254 0.533020 0.267610 O\n0.998746 0.966980 0.267610 O\n0.501254 0.966980 0.267610 O\n0.498746 0.533020 0.267610 O\n0.498746 0.033020 0.732390 O\n0.001254 0.033020 0.732390 O\n0.501254 0.466980 0.732390 O\n0.998746 0.466980 0.732390 O\n0.250000 0.259559 0.013724 F\n0.750000 0.240441 0.013724 F\n0.750000 0.250602 0.489461 F\n0.250000 0.249398 0.489461 F\n0.250000 0.749398 0.510539 F\n0.750000 0.750602 0.510539 F\n0.250000 0.759559 0.986276 F\n0.750000 0.740441 0.986276 F\n",
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{
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"structure_string": "Tb4 Si4 Pt4\n1.0\n4.311797 0.000000 0.000000\n0.000000 7.059887 0.000000\n0.000000 0.000000 7.470185\nTb Si Pt\n4 4 4\ndirect\n0.250000 0.995683 0.797677 Tb\n0.250000 0.495683 0.702323 Tb\n0.750000 0.004317 0.202323 Tb\n0.750000 0.504317 0.297677 Tb\n0.250000 0.813729 0.412971 Si\n0.250000 0.313729 0.087029 Si\n0.750000 0.186271 0.587029 Si\n0.750000 0.686271 0.912971 Si\n0.250000 0.201138 0.415069 Pt\n0.250000 0.701138 0.084931 Pt\n0.750000 0.798862 0.584931 Pt\n0.750000 0.298862 0.915069 Pt\n",
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{
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"structure_string": "Eu6 Al4 P8\n1.0\n5.053745 6.498821 0.000000\n-5.053745 6.498821 0.000000\n0.000000 0.037330 6.577765\nEu Al P\n6 4 8\ndirect\n0.008399 0.749502 0.539441 Eu\n0.250498 0.991601 0.960559 Eu\n0.991601 0.250498 0.460559 Eu\n0.749502 0.008399 0.039441 Eu\n0.401306 0.598694 0.250000 Eu\n0.598694 0.401306 0.750000 Eu\n0.828285 0.580720 0.081493 Al\n0.419280 0.171715 0.418507 Al\n0.171715 0.419280 0.918507 Al\n0.580720 0.828285 0.581493 Al\n0.059956 0.709966 0.025525 P\n0.290034 0.940044 0.474475 P\n0.940044 0.290034 0.974475 P\n0.709966 0.059956 0.525525 P\n0.741240 0.575712 0.427604 P\n0.424288 0.258760 0.072396 P\n0.258760 0.424288 0.572396 P\n0.575712 0.741240 0.927604 P\n",
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{
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"structure_string": "Tm2 Ni1 Ru1\n1.0\n0.000000 3.349158 3.349158\n3.349158 0.000000 3.349158\n3.349158 3.349158 0.000000\nTm Ni Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "La4 Mg2 Ti2 O12\n1.0\n5.659290 0.000000 0.000000\n0.000000 5.584520 0.000000\n0.000000 5.571347 7.924024\nLa Mg Ti O\n4 2 2 12\ndirect\n0.460684 0.257753 0.250660 La\n0.960684 0.742247 0.249340 La\n0.539316 0.742247 0.749340 La\n0.039316 0.257753 0.750660 La\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.522472 0.826011 0.257442 O\n0.022472 0.173989 0.242558 O\n0.477528 0.173989 0.742558 O\n0.977528 0.826011 0.757442 O\n0.282614 0.342906 0.954250 O\n0.782614 0.657094 0.545750 O\n0.717386 0.657094 0.045750 O\n0.217386 0.342906 0.454250 O\n0.203367 0.738123 0.043105 O\n0.703367 0.261877 0.456895 O\n0.796633 0.261877 0.956895 O\n0.296633 0.738123 0.543105 O\n",
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{
"id": "mp-752532",
"created_at": "2022-09-04T14:40:56.950857Z",
"structure_string": "Li2 V4 C8 O24\n1.0\n-0.043319 -4.348053 -3.940719\n-9.475076 -0.061519 -0.035226\n0.027717 6.458450 -3.901034\nLi V C O\n2 4 8 24\ndirect\n0.500036 0.249998 0.500008 Li\n0.499968 0.750022 0.500003 Li\n0.500201 0.750069 0.000001 V\n0.500163 0.249854 0.999908 V\n0.000199 0.000056 0.500058 V\n0.999792 0.499964 0.499949 V\n0.019012 0.245161 0.738984 C\n0.019342 0.745093 0.738557 C\n0.980972 0.254876 0.261085 C\n0.980692 0.754933 0.261446 C\n0.513036 0.003194 0.237659 C\n0.512793 0.502907 0.237672 C\n0.486917 0.496810 0.762375 C\n0.487172 0.997062 0.762318 C\n0.351583 0.439072 0.613834 O\n0.352574 0.939035 0.613681 O\n0.648372 0.060936 0.386171 O\n0.647531 0.560985 0.386343 O\n0.609359 0.420244 0.896550 O\n0.609410 0.920748 0.896852 O\n0.390541 0.079720 0.103457 O\n0.390624 0.579296 0.103190 O\n0.994374 0.389503 0.272760 O\n0.994387 0.889520 0.273150 O\n0.005651 0.110474 0.727221 O\n0.005521 0.610511 0.726747 O\n0.498877 0.364797 0.226750 O\n0.498505 0.865097 0.226300 O\n0.501118 0.135167 0.773299 O\n0.501467 0.634910 0.773716 O\n0.881110 0.326240 0.616621 O\n0.881862 0.826494 0.616615 O\n0.118749 0.173707 0.383297 O\n0.118165 0.673562 0.383360 O\n0.176633 0.300471 0.881892 O\n0.176969 0.800204 0.881731 O\n0.823296 0.199529 0.118142 O\n0.823027 0.699777 0.118299 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.883196774524941,
"density_atomic": 0.09456449517180603,
"volume": 401.84214943421523,
"volume_molar": 6.3682894399836805,
"formula_full": "Li2 V4 C8 O24",
"formula_reduced": "LiV2(CO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -309.83133219,
"energy_per_atom": -8.153456110263159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.54333219,
"band_gap": 0.7913000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.016764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.041000Z",
"spacegroup": 2
},
{
"id": "mp-6181",
"created_at": "2022-09-04T14:40:56.957662Z",
"structure_string": "Na2 Nb2 Cu4 S8\n1.0\n2.797558 -9.256976 0.000000\n2.797558 9.256976 0.000000\n0.000000 0.000000 7.672986\nNa Nb Cu S\n2 2 4 8\ndirect\n0.663142 0.002592 0.250000 Na\n0.002592 0.663142 0.750000 Na\n0.887234 0.667271 0.250000 Nb\n0.667271 0.887234 0.750000 Nb\n0.761264 0.761264 0.000000 Cu\n0.761264 0.761264 0.500000 Cu\n0.379035 0.170889 0.250000 Cu\n0.170889 0.379035 0.750000 Cu\n0.239465 0.827261 0.250000 S\n0.827261 0.239465 0.750000 S\n0.632935 0.424842 0.007408 S\n0.424842 0.632935 0.992592 S\n0.004509 0.012716 0.750000 S\n0.012716 0.004509 0.250000 S\n0.424842 0.632935 0.507408 S\n0.632935 0.424842 0.492592 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Nb",
"Cu",
"S"
],
"chemical_system": "Cu-Na-Nb-S",
"density": 3.102421146688985,
"density_atomic": 0.04026033128483467,
"volume": 397.41352068871095,
"volume_molar": 14.958001009466184,
"formula_full": "Na2 Nb2 Cu4 S8",
"formula_reduced": "NaNb(CuS2)2",
"formula_anonymous": "ABC2D4",
"energy": -88.33478187,
"energy_per_atom": -5.520923866875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.31078187,
"band_gap": 1.7198,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.641000Z",
"spacegroup": 40
}
]
}