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{
"id": "mp-639724",
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"structure_string": "Si16 O32\n1.0\n4.981068 -7.075432 0.000000\n4.981068 7.075432 0.000000\n0.000000 0.000000 14.121463\nSi O\n16 32\ndirect\n0.049007 0.265643 0.981656 Si\n0.265643 0.049007 0.018344 Si\n0.734357 0.950993 0.518344 Si\n0.950993 0.734357 0.481656 Si\n0.950993 0.734357 0.018344 Si\n0.734357 0.950993 0.981656 Si\n0.265643 0.049007 0.481656 Si\n0.049007 0.265643 0.518344 Si\n0.891819 0.419601 0.140239 Si\n0.419601 0.891819 0.859761 Si\n0.580399 0.108181 0.359761 Si\n0.108181 0.580399 0.640239 Si\n0.108181 0.580399 0.859761 Si\n0.580399 0.108181 0.140239 Si\n0.419601 0.891819 0.640239 Si\n0.891819 0.419601 0.359761 Si\n0.887974 0.112026 0.950077 O\n0.112026 0.887974 0.049923 O\n0.887974 0.112026 0.549923 O\n0.112026 0.887974 0.450077 O\n0.012537 0.349097 0.078748 O\n0.349097 0.012537 0.921252 O\n0.650903 0.987463 0.421252 O\n0.987463 0.650903 0.578748 O\n0.987463 0.650903 0.921252 O\n0.650903 0.987463 0.078748 O\n0.349097 0.012537 0.578748 O\n0.012537 0.349097 0.421252 O\n0.203723 0.203723 0.000000 O\n0.796277 0.796277 0.500000 O\n0.796277 0.796277 0.000000 O\n0.203723 0.203723 0.500000 O\n0.095707 0.398844 0.896299 O\n0.398844 0.095707 0.103701 O\n0.601156 0.904293 0.603701 O\n0.904293 0.601156 0.396299 O\n0.904293 0.601156 0.103701 O\n0.601156 0.904293 0.896299 O\n0.398844 0.095707 0.396299 O\n0.095707 0.398844 0.603701 O\n0.950480 0.430530 0.250000 O\n0.430530 0.950480 0.750000 O\n0.569470 0.049520 0.250000 O\n0.049520 0.569470 0.750000 O\n0.701646 0.298354 0.129970 O\n0.298354 0.701646 0.870030 O\n0.701646 0.298354 0.370030 O\n0.298354 0.701646 0.629970 O\n",
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{
"id": "mp-504353",
"created_at": "2022-09-04T14:44:43.815004Z",
"structure_string": "Li2 Sb2 P8 O24\n1.0\n3.564373 8.204417 0.000000\n-3.564373 8.204417 0.000000\n0.000000 5.702735 7.994546\nLi Sb P O\n2 2 8 24\ndirect\n0.692556 0.307444 0.750000 Li\n0.307444 0.692556 0.250000 Li\n0.173581 0.826419 0.750000 Sb\n0.826419 0.173581 0.250000 Sb\n0.005180 0.706322 0.190063 P\n0.418182 0.304013 0.119577 P\n0.695987 0.581818 0.380423 P\n0.293678 0.994820 0.309937 P\n0.706322 0.005180 0.690063 P\n0.304013 0.418182 0.619577 P\n0.581818 0.695987 0.880423 P\n0.994820 0.293678 0.809937 P\n0.596966 0.161025 0.197402 O\n0.217783 0.475690 0.226085 O\n0.981813 0.769263 0.023372 O\n0.824714 0.674354 0.341638 O\n0.980682 0.155416 0.777854 O\n0.325646 0.175286 0.158362 O\n0.230737 0.018187 0.476628 O\n0.588238 0.549310 0.564145 O\n0.450690 0.411762 0.935855 O\n0.524310 0.782217 0.273915 O\n0.838975 0.403034 0.302598 O\n0.844584 0.019318 0.722146 O\n0.155416 0.980682 0.277854 O\n0.161025 0.596966 0.697402 O\n0.475690 0.217783 0.726085 O\n0.549310 0.588238 0.064145 O\n0.411762 0.450690 0.435855 O\n0.769263 0.981813 0.523372 O\n0.674354 0.824714 0.841638 O\n0.019318 0.844584 0.222146 O\n0.175286 0.325646 0.658362 O\n0.018187 0.230737 0.976628 O\n0.782217 0.524310 0.773915 O\n0.403034 0.838975 0.802598 O\n",
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"spacegroup": 15
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{
"id": "mp-770286",
"created_at": "2022-09-04T14:44:30.922372Z",
"structure_string": "Li6 Sn2 B4 O12\n1.0\n-5.014354 0.000000 0.000000\n-0.047710 -7.254236 0.000000\n0.360324 2.834546 7.484251\nLi Sn B O\n6 2 4 12\ndirect\n0.820168 0.089074 0.938971 Li\n0.680522 0.942952 0.252296 Li\n0.672358 0.239754 0.622329 Li\n0.327642 0.760246 0.377671 Li\n0.319478 0.057048 0.747704 Li\n0.179832 0.910926 0.061029 Li\n0.867400 0.448009 0.326928 Sn\n0.132600 0.551991 0.673072 Sn\n0.833664 0.866901 0.573231 B\n0.657117 0.685205 0.896865 B\n0.342883 0.314795 0.103135 B\n0.166336 0.133099 0.426769 B\n0.895413 0.168160 0.392726 O\n0.776955 0.517635 0.776045 O\n0.796048 0.840959 0.010249 O\n0.716204 0.741410 0.406357 O\n0.692267 0.008937 0.690591 O\n0.626357 0.315711 0.108780 O\n0.373643 0.684289 0.891220 O\n0.307733 0.991063 0.309409 O\n0.283796 0.258590 0.593643 O\n0.203952 0.159041 0.989751 O\n0.223045 0.482365 0.223955 O\n0.104587 0.831840 0.607274 O\n",
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"density_atomic": 0.08815688308757923,
"volume": 272.24193006185646,
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"formula_full": "Li6 Sn2 B4 O12",
"formula_reduced": "Li3Sn(BO3)2",
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"energy": -164.55883782,
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{
"id": "mp-1195642",
"created_at": "2022-09-04T14:44:30.295805Z",
"structure_string": "Mg10 Si4 O16 F4\n1.0\n4.776557 0.000000 0.000000\n0.000000 7.901848 0.000000\n0.000000 3.399886 9.801454\nMg Si O F\n10 4 16 4\ndirect\n0.491353 0.421064 0.386424 Mg\n0.991353 0.578936 0.113576 Mg\n0.508647 0.578936 0.613576 Mg\n0.008647 0.421064 0.886424 Mg\n0.006913 0.197687 0.671975 Mg\n0.506913 0.802313 0.828025 Mg\n0.993087 0.802313 0.328025 Mg\n0.493087 0.197687 0.171975 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.076740 0.796653 0.642346 Si\n0.576740 0.203347 0.857654 Si\n0.923260 0.203347 0.357654 Si\n0.423260 0.796653 0.142346 Si\n0.775926 0.207177 0.501935 O\n0.275926 0.792823 0.998065 O\n0.224074 0.792823 0.498065 O\n0.724074 0.207177 0.001935 O\n0.270638 0.624729 0.258699 O\n0.770638 0.375271 0.241301 O\n0.729362 0.375271 0.741301 O\n0.229362 0.624729 0.758699 O\n0.224139 0.974112 0.666603 O\n0.724139 0.025888 0.833397 O\n0.775861 0.025888 0.333397 O\n0.275861 0.974112 0.166603 O\n0.735253 0.793343 0.644718 O\n0.235253 0.206657 0.855282 O\n0.264747 0.206657 0.355282 O\n0.764747 0.793343 0.144718 O\n0.273376 0.396239 0.558950 F\n0.773376 0.603761 0.941050 F\n0.726624 0.603761 0.441050 F\n0.226624 0.396239 0.058950 F\n",
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"formula_full": "Mg10 Si4 O16 F4",
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{
"id": "mp-1518090",
"created_at": "2022-09-04T14:44:41.072655Z",
"structure_string": "Na1 Sr1 Zr1 Nb1 O6\n1.0\n0.000000 -4.110415 -4.110415\n4.110415 0.000000 -4.110415\n4.110415 -4.110415 0.000000\nNa Sr Zr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n0.755611 0.244389 0.244389 O\n0.244389 0.755611 0.755611 O\n0.755611 0.244389 0.755611 O\n0.244389 0.755611 0.244389 O\n0.755611 0.755611 0.244389 O\n0.244389 0.244389 0.755611 O\n",
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"formula_full": "Na1 Sr1 Zr1 Nb1 O6",
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"spacegroup": 216
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{
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"structure_string": "Li2 Al2 Si4 O12\n1.0\n4.236365 4.810511 0.000000\n-4.236365 4.810511 0.000000\n0.000000 1.857558 4.937099\nLi Al Si O\n2 2 4 12\ndirect\n0.270500 0.729500 0.750000 Li\n0.729500 0.270500 0.250000 Li\n0.905470 0.094530 0.750000 Al\n0.094530 0.905470 0.250000 Al\n0.800044 0.613277 0.757977 Si\n0.386723 0.199956 0.742023 Si\n0.199956 0.386723 0.242023 Si\n0.613277 0.800044 0.257977 Si\n0.973872 0.807927 0.640959 O\n0.192073 0.026128 0.859041 O\n0.026128 0.192073 0.359041 O\n0.807927 0.973872 0.140959 O\n0.900391 0.367901 0.799850 O\n0.632099 0.099609 0.700150 O\n0.099609 0.632099 0.200150 O\n0.367901 0.900391 0.299850 O\n0.627464 0.662574 0.564831 O\n0.337426 0.372536 0.935169 O\n0.372536 0.337426 0.435169 O\n0.662574 0.627464 0.064831 O\n",
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{
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"structure_string": "Dy1 Lu1 Mg2\n1.0\n0.000000 3.762773 3.762773\n3.762773 0.000000 3.762773\n3.762773 3.762773 0.000000\nDy Lu Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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"structure_string": "Ti1 Ni2 Sn1\n1.0\n0.000000 3.057054 3.057054\n3.057054 0.000000 3.057054\n3.057054 3.057054 0.000000\nTi Ni Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Ti1 Ni2 Sn1",
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{
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"structure_string": "Lu6 Zn23\n1.0\n0.000000 6.283011 6.283011\n6.283011 0.000000 6.283011\n6.283011 6.283011 0.000000\nLu Zn\n6 23\ndirect\n0.704475 0.704475 0.295525 Lu\n0.295525 0.704475 0.295525 Lu\n0.704475 0.295525 0.295525 Lu\n0.295525 0.295525 0.704475 Lu\n0.704475 0.295525 0.704475 Lu\n0.295525 0.704475 0.704475 Lu\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.878310 0.878310 0.365070 Zn\n0.878310 0.365070 0.878310 Zn\n0.365070 0.878310 0.878310 Zn\n0.878310 0.878310 0.878310 Zn\n0.121690 0.121690 0.634930 Zn\n0.121690 0.634930 0.121690 Zn\n0.634930 0.121690 0.121690 Zn\n0.121690 0.121690 0.121690 Zn\n0.670874 0.670874 0.987378 Zn\n0.670874 0.987378 0.670874 Zn\n0.987378 0.670874 0.670874 Zn\n0.670874 0.670874 0.670874 Zn\n0.329126 0.329126 0.012622 Zn\n0.329126 0.012622 0.329126 Zn\n0.012622 0.329126 0.329126 Zn\n0.329126 0.329126 0.329126 Zn\n",
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{
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"volume": 125.75039772653412,
"volume_molar": 9.466082446689656,
"formula_full": "U4 Co4",
"formula_reduced": "UCo",
"formula_anonymous": "AB",
"energy": -75.74461929,
"energy_per_atom": -9.46807741125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.74461929,
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"updated_at": "2021-11-28T01:36:40.055000Z",
"spacegroup": 199
},
{
"id": "mp-756439",
"created_at": "2022-09-04T14:44:31.140723Z",
"structure_string": "Sr2 La2 Br10\n1.0\n4.411742 0.000000 0.000000\n0.000000 7.964401 0.000000\n0.000000 0.806149 13.942607\nSr La Br\n2 2 10\ndirect\n0.750000 0.542977 0.646894 Sr\n0.250000 0.457023 0.353106 Sr\n0.250000 0.950386 0.839847 La\n0.750000 0.049614 0.160153 La\n0.750000 0.953376 0.685363 Br\n0.250000 0.851324 0.064563 Br\n0.250000 0.696937 0.521776 Br\n0.750000 0.674110 0.878436 Br\n0.750000 0.683067 0.260782 Br\n0.250000 0.316933 0.739218 Br\n0.250000 0.325890 0.121564 Br\n0.750000 0.303063 0.478224 Br\n0.750000 0.148676 0.935437 Br\n0.250000 0.046624 0.314637 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"La",
"Br"
],
"chemical_system": "Br-La-Sr",
"density": 4.244023298246201,
"density_atomic": 0.028577275688478815,
"volume": 489.8997424602033,
"volume_molar": 21.07318005273638,
"formula_full": "Sr2 La2 Br10",
"formula_reduced": "SrLaBr5",
"formula_anonymous": "ABC5",
"energy": -63.289937390000006,
"energy_per_atom": -4.520709813571429,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -57.94993739,
"band_gap": 2.5607,
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"total_magnetization": 0.0021261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.286000Z",
"spacegroup": 11
},
{
"id": "mp-1182754",
"created_at": "2022-09-04T14:44:44.920230Z",
"structure_string": "Ca1 Mo6 S8\n1.0\n10.854283 4.866851 0.255415\n-4.935720 0.584972 3.832652\n-9.379109 -6.803721 5.534784\nCa Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.211244 0.074659 0.798593 Mo\n0.335796 0.599813 0.249892 Mo\n0.357001 0.374761 0.984863 Mo\n0.788756 0.925341 0.201407 Mo\n0.664204 0.400187 0.750108 Mo\n0.642999 0.625239 0.015137 Mo\n0.003131 0.385649 0.149114 S\n0.467743 0.954071 0.362529 S\n0.030554 0.631168 0.376044 S\n0.996869 0.614351 0.850886 S\n0.532257 0.045929 0.637471 S\n0.969446 0.368832 0.623956 S\n0.401064 0.017765 0.796553 S\n0.598936 0.982235 0.203447 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Ca-Mo-S",
"density": 5.061343900933061,
"density_atomic": 0.05241710189773836,
"volume": 286.16614534057646,
"volume_molar": 11.488885386583798,
"formula_full": "Ca1 Mo6 S8",
"formula_reduced": "Ca(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -109.66356946,
"energy_per_atom": -7.310904630666667,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.63956946,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.019735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.192000Z",
"spacegroup": 2
}
]
}