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{
"id": "mp-1369394",
"created_at": "2022-09-04T14:40:04.958176Z",
"structure_string": "Ca4 Y2 Ti2 O10\n1.0\n-2.769178 2.855729 8.021085\n2.769178 -2.855729 8.021085\n2.769178 2.855729 -8.021085\nCa Y Ti O\n4 2 2 10\ndirect\n0.927789 0.912176 0.040819 Ca\n0.628643 0.613030 0.040819 Ca\n0.072211 0.113030 0.984387 Ca\n0.371357 0.412176 0.984387 Ca\n0.292229 0.791667 0.583896 Y\n0.707771 0.291667 0.499438 Y\n0.000000 0.487481 0.487481 Ti\n0.500000 0.987481 0.487481 Ti\n0.335356 0.190284 0.025639 O\n0.664644 0.690284 0.854928 O\n0.953068 0.315401 0.525974 O\n0.046932 0.572905 0.362332 O\n0.289427 0.815401 0.362332 O\n0.710573 0.072905 0.525974 O\n0.271938 0.256016 0.494032 O\n0.728062 0.222095 0.984078 O\n0.738017 0.722095 0.494032 O\n0.261983 0.756016 0.984078 O\n",
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{
"id": "mp-770859",
"created_at": "2022-09-04T14:40:04.963928Z",
"structure_string": "Mn3 Co3 Cu2 O16\n1.0\n5.671252 -0.005904 -0.109297\n-2.840787 4.922190 -0.004166\n-0.173375 -0.107626 8.876861\nMn Co Cu O\n3 3 2 16\ndirect\n0.660434 0.830488 0.213949 Mn\n0.834347 0.663737 0.712224 Mn\n0.834693 0.170591 0.712210 Mn\n0.164558 0.832065 0.207339 Co\n0.164551 0.332387 0.207296 Co\n0.332755 0.166142 0.706348 Co\n0.333005 0.666603 0.486745 Cu\n0.668924 0.334531 0.989209 Cu\n0.165228 0.840543 0.605400 O\n0.048919 0.524672 0.333130 O\n0.323316 0.661515 0.101421 O\n0.009369 0.004947 0.316958 O\n0.010585 0.005355 0.818115 O\n0.165238 0.323776 0.605563 O\n0.478782 0.965434 0.335005 O\n0.478608 0.514440 0.335348 O\n0.311094 0.155548 0.107879 O\n0.667399 0.833522 0.599885 O\n0.521764 0.474731 0.838519 O\n0.521991 0.047256 0.838592 O\n0.659501 0.329426 0.600197 O\n0.834222 0.668773 0.104095 O\n0.976393 0.488416 0.836237 O\n0.834325 0.165304 0.104055 O\n",
"nsites": 24,
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],
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"volume": 247.51927724701412,
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"formula_full": "Mn3 Co3 Cu2 O16",
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},
{
"id": "mp-1386918",
"created_at": "2022-09-04T14:40:04.968636Z",
"structure_string": "Li1 V1 Cr1 P2 O8 F2\n1.0\n5.161521 0.000000 0.000000\n-0.740573 5.289743 0.000000\n-2.025392 -2.764668 6.475807\nLi V Cr P O F\n1 1 1 2 8 2\ndirect\n0.743224 0.385905 0.182620 Li\n0.004649 0.003347 0.993746 V\n0.001108 0.998432 0.502437 Cr\n0.678449 0.360670 0.756774 P\n0.318107 0.644050 0.242501 P\n0.357053 0.220913 0.910253 O\n0.751770 0.221910 0.599673 O\n0.694692 0.659270 0.662930 O\n0.116868 0.669208 0.123314 O\n0.848091 0.312370 0.900532 O\n0.315147 0.343182 0.336414 O\n0.261012 0.791298 0.393585 O\n0.638757 0.766971 0.085908 O\n0.881771 0.064597 0.261216 F\n0.118429 0.942402 0.737040 F\n",
"nsites": 15,
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"elements": [
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"density": 3.1726771697404925,
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"formula_full": "Li1 V1 Cr1 P2 O8 F2",
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},
{
"id": "mp-1246860",
"created_at": "2022-09-04T14:40:04.943516Z",
"structure_string": "Sr6 Ti4 N8\n1.0\n7.315282 0.085689 -0.085489\n-5.473489 6.994458 0.000000\n-0.168941 -0.132204 5.792631\nSr Ti N\n6 4 8\ndirect\n0.231692 0.982749 0.047846 Sr\n0.768308 0.751057 0.452154 Sr\n0.768308 0.017251 0.952154 Sr\n0.231692 0.248943 0.547846 Sr\n0.000000 0.604862 0.750000 Sr\n0.000000 0.395138 0.250000 Sr\n0.593883 0.179208 0.583366 Ti\n0.406117 0.585325 0.916634 Ti\n0.406117 0.820792 0.416634 Ti\n0.593883 0.414675 0.083366 Ti\n0.268479 0.955335 0.526893 N\n0.731521 0.686856 0.973107 N\n0.731521 0.044665 0.473107 N\n0.268479 0.313144 0.026893 N\n0.662017 0.264739 0.909545 N\n0.337983 0.602723 0.590455 N\n0.337983 0.735261 0.090455 N\n0.662017 0.397277 0.409545 N\n",
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"elements": [
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],
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"density": 4.6062012178823055,
"density_atomic": 0.06021230218382935,
"volume": 298.94223185563715,
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"formula_full": "Sr6 Ti4 N8",
"formula_reduced": "Sr3(TiN2)2",
"formula_anonymous": "A2B3C4",
"energy": -129.09716015,
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"updated_at": "2021-11-28T01:34:49.381000Z",
"spacegroup": 15
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{
"id": "mp-1210147",
"created_at": "2022-09-04T14:40:04.949951Z",
"structure_string": "Ni4 S4 O32\n1.0\n13.120518 0.000000 0.000000\n0.000000 5.656857 0.000000\n0.000000 5.451449 7.352867\nNi S O\n4 4 32\ndirect\n0.389612 0.856761 0.229106 Ni\n0.610388 0.143239 0.770894 Ni\n0.889612 0.143239 0.270894 Ni\n0.110388 0.856761 0.729106 Ni\n0.612463 0.625962 0.179434 S\n0.387537 0.374038 0.820566 S\n0.112463 0.374038 0.320566 S\n0.887537 0.625962 0.679434 S\n0.873741 0.533707 0.096084 O\n0.126259 0.466293 0.903916 O\n0.373741 0.466293 0.403916 O\n0.626259 0.533707 0.596084 O\n0.366319 0.683821 0.121322 O\n0.633681 0.316179 0.878678 O\n0.866319 0.316179 0.378678 O\n0.133681 0.683821 0.621322 O\n0.602271 0.302914 0.285821 O\n0.397729 0.697086 0.714179 O\n0.102271 0.697086 0.214179 O\n0.897729 0.302914 0.785821 O\n0.248096 0.979672 0.211742 O\n0.751904 0.020328 0.788258 O\n0.748096 0.020328 0.288258 O\n0.251904 0.979672 0.711742 O\n0.916241 0.010528 0.144009 O\n0.083759 0.989472 0.855991 O\n0.416241 0.989472 0.355991 O\n0.583759 0.010528 0.644009 O\n0.720158 0.710169 0.176408 O\n0.279842 0.289831 0.823592 O\n0.220158 0.289831 0.323592 O\n0.779842 0.710169 0.676408 O\n0.549386 0.739181 0.261109 O\n0.450614 0.260819 0.738891 O\n0.049386 0.260819 0.238891 O\n0.950614 0.739181 0.761109 O\n0.574672 0.755317 0.989549 O\n0.425328 0.244683 0.010451 O\n0.074672 0.244683 0.510451 O\n0.925328 0.755317 0.489549 O\n",
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"volume": 545.7363628790176,
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"formula_full": "Ni4 S4 O32",
"formula_reduced": "NiSO8",
"formula_anonymous": "ABC8",
"energy": -210.19780799,
"energy_per_atom": -5.25494519975,
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"spacegroup": 14
},
{
"id": "mp-1080156",
"created_at": "2022-09-04T14:40:04.954289Z",
"structure_string": "Te4 Mo2 W2 S4\n1.0\n1.679980 -2.909810 0.000000\n1.679980 2.909810 0.000000\n0.000000 0.000000 38.441018\nTe Mo W S\n4 2 2 4\ndirect\n0.000000 0.000000 0.706576 Te\n0.333333 0.666667 0.420219 Te\n0.333333 0.666667 0.518949 Te\n0.000000 0.000000 0.608626 Te\n0.000000 0.000000 0.093928 Mo\n0.333333 0.666667 0.657629 Mo\n0.000000 0.000000 0.469605 W\n0.333333 0.666667 0.281803 W\n0.000000 0.000000 0.321244 S\n0.333333 0.666667 0.054500 S\n0.333333 0.666667 0.133345 S\n0.000000 0.000000 0.242324 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.294098804421406,
"density_atomic": 0.03192916981047663,
"volume": 375.8318826085653,
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"formula_full": "Te4 Mo2 W2 S4",
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{
"id": "mp-556182",
"created_at": "2022-09-04T14:40:04.961244Z",
"structure_string": "Ba7 Ca2 Mn3 Cr2 O20\n1.0\n5.821266 0.003624 16.707251\n2.830272 5.086916 16.707251\n0.006158 0.003624 17.692353\nBa Ca Mn Cr O\n7 2 3 2 20\ndirect\n0.611867 0.611867 0.611867 Ba\n0.145939 0.145939 0.145939 Ba\n0.388133 0.388133 0.388133 Ba\n0.226349 0.226349 0.226349 Ba\n0.773651 0.773651 0.773651 Ba\n0.854061 0.854061 0.854061 Ba\n0.000000 0.000000 0.000000 Ba\n0.925352 0.925352 0.925352 Ca\n0.074648 0.074648 0.074648 Ca\n0.549451 0.549451 0.549451 Mn\n0.450549 0.450549 0.450549 Mn\n0.500000 0.500000 0.500000 Mn\n0.697307 0.697307 0.697307 Cr\n0.302693 0.302693 0.302693 Cr\n0.278139 0.278139 0.736377 O\n0.815415 0.377279 0.377279 O\n0.867582 0.391849 0.867582 O\n0.664962 0.664962 0.664962 O\n0.335038 0.335038 0.335038 O\n0.377279 0.815415 0.377279 O\n0.132418 0.132418 0.608151 O\n0.867582 0.867582 0.391849 O\n0.721861 0.263623 0.721861 O\n0.263623 0.721861 0.721861 O\n0.278139 0.736377 0.278139 O\n0.391849 0.867582 0.867582 O\n0.721861 0.721861 0.263623 O\n0.622721 0.184585 0.622721 O\n0.184585 0.622721 0.622721 O\n0.132418 0.608151 0.132418 O\n0.608151 0.132418 0.132418 O\n0.622721 0.622721 0.184585 O\n0.377279 0.377279 0.815415 O\n0.736377 0.278139 0.278139 O\n",
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"density": 5.175800804999688,
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"volume": 523.0255579118384,
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"formula_full": "Ba7 Ca2 Mn3 Cr2 O20",
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{
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"created_at": "2022-09-04T14:40:04.972645Z",
"structure_string": "Li2 Mg1 Ga1\n1.0\n-5.654088 5.769143 7.853717\n5.654088 -5.769143 7.853717\n5.654088 5.769143 -7.853717\nLi Mg Ga\n2 1 1\ndirect\n0.262825 0.000000 0.262825 Li\n0.737175 0.000000 0.737175 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Ga\n",
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"volume": 1024.7291881798649,
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"formula_full": "Li2 Mg1 Ga1",
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{
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"structure_string": "Zr6 Al16 Co7\n1.0\n-6.020577 -6.020577 0.000000\n-6.020577 0.000000 -6.020577\n0.000000 -6.020577 -6.020577\nZr Al Co\n6 16 7\ndirect\n0.695235 0.304765 0.304765 Zr\n0.695235 0.304765 0.695235 Zr\n0.695235 0.695235 0.304765 Zr\n0.304765 0.695235 0.695235 Zr\n0.304765 0.695235 0.304765 Zr\n0.304765 0.304765 0.695235 Zr\n0.644450 0.118517 0.118517 Al\n0.118517 0.644450 0.118517 Al\n0.118517 0.118517 0.644450 Al\n0.118517 0.118517 0.118517 Al\n0.355550 0.881483 0.881483 Al\n0.881483 0.355550 0.881483 Al\n0.881483 0.881483 0.355550 Al\n0.881483 0.881483 0.881483 Al\n0.995700 0.334767 0.334767 Al\n0.334767 0.995700 0.334767 Al\n0.334767 0.334767 0.995700 Al\n0.334767 0.334767 0.334767 Al\n0.004300 0.665233 0.665233 Al\n0.665233 0.004300 0.665233 Al\n0.665233 0.665233 0.004300 Al\n0.665233 0.665233 0.665233 Al\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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"spacegroup": 225
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{
"id": "mp-11814",
"created_at": "2022-09-04T14:40:04.997747Z",
"structure_string": "Rb2 Au3\n1.0\n-2.522883 2.796865 5.403899\n2.522883 -2.796865 5.403899\n2.522883 2.796865 -5.403899\nRb Au\n2 3\ndirect\n0.696167 0.196167 0.500000 Rb\n0.303833 0.803833 0.500000 Rb\n0.253632 0.500000 0.753632 Au\n0.000000 0.000000 0.000000 Au\n0.746368 0.500000 0.246368 Au\n",
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"updated_at": "2021-11-28T01:34:45.767000Z",
"spacegroup": 71
},
{
"id": "mp-867894",
"created_at": "2022-09-04T14:40:05.032164Z",
"structure_string": "Sm2 Mg1 Al1\n1.0\n0.000000 3.751820 3.751820\n3.751820 0.000000 3.751820\n3.751820 3.751820 0.000000\nSm Mg Al\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Al"
],
"chemical_system": "Al-Mg-Sm",
"density": 5.534059827834873,
"density_atomic": 0.037870759334809725,
"volume": 105.62238704105712,
"volume_molar": 15.901822054211145,
"formula_full": "Sm2 Mg1 Al1",
"formula_reduced": "Sm2MgAl",
"formula_anonymous": "ABC2",
"energy": -15.83817319,
"energy_per_atom": -3.9595432975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -15.83817319,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:49.491000Z",
"spacegroup": 225
},
{
"id": "mp-17504",
"created_at": "2022-09-04T14:40:02.262982Z",
"structure_string": "Sr12 Ge8 As16\n1.0\n18.768998 0.000000 0.000000\n0.000000 7.559796 0.000000\n0.000000 2.872740 7.155140\nSr Ge As\n12 8 16\ndirect\n0.315455 0.012567 0.782100 Sr\n0.815455 0.487433 0.217900 Sr\n0.684545 0.987433 0.217900 Sr\n0.184545 0.512567 0.782100 Sr\n0.439770 0.997682 0.260852 Sr\n0.939770 0.502318 0.739148 Sr\n0.560230 0.002318 0.739148 Sr\n0.060230 0.497682 0.260852 Sr\n0.438661 0.511587 0.744850 Sr\n0.938661 0.988413 0.255150 Sr\n0.561339 0.488413 0.255150 Sr\n0.061339 0.011587 0.744850 Sr\n0.371471 0.472010 0.212506 Ge\n0.871471 0.027990 0.787494 Ge\n0.128529 0.972010 0.212506 Ge\n0.628529 0.527990 0.787494 Ge\n0.240344 0.085390 0.314764 Ge\n0.740344 0.414610 0.685236 Ge\n0.759656 0.914610 0.685236 Ge\n0.259656 0.585390 0.314764 Ge\n0.185943 0.780878 0.040452 As\n0.685943 0.719122 0.959548 As\n0.814057 0.219122 0.959548 As\n0.314057 0.280878 0.040452 As\n0.060670 0.247840 0.007958 As\n0.560670 0.252160 0.992042 As\n0.939330 0.752160 0.992042 As\n0.439330 0.747840 0.007958 As\n0.067874 0.758617 0.496843 As\n0.567874 0.741383 0.503157 As\n0.432126 0.258617 0.496843 As\n0.932126 0.241383 0.503157 As\n0.198115 0.276433 0.502202 As\n0.698115 0.223567 0.497798 As\n0.801885 0.723567 0.497798 As\n0.301885 0.776433 0.502202 As\n",
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"elements": [
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"Ge",
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],
"chemical_system": "As-Ge-Sr",
"density": 4.630912181825149,
"density_atomic": 0.03545954843476951,
"volume": 1015.2413549829798,
"volume_molar": 16.983128736335086,
"formula_full": "Sr12 Ge8 As16",
"formula_reduced": "Sr3(GeAs2)2",
"formula_anonymous": "A2B3C4",
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"is_magnetic": false,
"total_magnetization": 0.0001527,
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"updated_at": "2021-11-28T01:34:43.441000Z",
"spacegroup": 14
}
]
}