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{
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"results": [
{
"id": "mp-753527",
"created_at": "2022-09-04T14:43:59.063210Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n2.944952 4.952241 0.120581\n-2.944829 4.952172 -0.120764\n-0.222523 -0.000174 9.406897\nLi Mn Si O\n4 2 4 12\ndirect\n0.585488 0.710598 0.882710 Li\n0.289033 0.414248 0.382699 Li\n0.710574 0.585516 0.617287 Li\n0.414296 0.288984 0.117294 Li\n0.254449 0.254460 0.749993 Mn\n0.745857 0.745811 0.249991 Mn\n0.135475 0.803685 0.633305 Si\n0.196651 0.864276 0.133383 Si\n0.803676 0.135488 0.866695 Si\n0.864267 0.196656 0.366623 Si\n0.367395 0.854842 0.702496 O\n0.145502 0.632324 0.202572 O\n0.238462 0.498132 0.585814 O\n0.502079 0.761711 0.085903 O\n0.886536 0.886532 0.750000 O\n0.999678 0.000224 0.500018 O\n0.113395 0.113393 0.250008 O\n0.000185 0.999686 0.000005 O\n0.498133 0.238471 0.914173 O\n0.761663 0.502104 0.414088 O\n0.854851 0.367400 0.797518 O\n0.632353 0.145459 0.297424 O\n",
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],
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"volume": 274.64079529685813,
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"formula_full": "Li4 Mn2 Si4 O12",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -168.75030838,
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"spacegroup": 15
},
{
"id": "mp-1232168",
"created_at": "2022-09-04T14:43:59.066901Z",
"structure_string": "Ce4 Mg2 S8\n1.0\n-4.131854 4.131854 4.417493\n4.131854 -4.131854 4.417493\n4.131854 4.131854 -4.417493\nCe Mg S\n4 2 8\ndirect\n0.875000 0.754233 0.379233 Ce\n0.504233 0.125000 0.879233 Ce\n0.375000 0.495767 0.620767 Ce\n0.245767 0.625000 0.120767 Ce\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.504296 0.376953 0.267575 S\n0.763279 0.495704 0.872657 S\n0.109378 0.236721 0.732425 S\n0.623047 0.890622 0.127343 S\n0.245704 0.013279 0.372657 S\n0.986721 0.359378 0.232425 S\n0.640622 0.873047 0.627343 S\n0.126953 0.754296 0.767575 S\n",
"nsites": 14,
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"elements": [
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"Mg",
"S"
],
"chemical_system": "Ce-Mg-S",
"density": 4.764721698244562,
"density_atomic": 0.046409003138375905,
"volume": 301.6656048020844,
"volume_molar": 12.976233818347744,
"formula_full": "Ce4 Mg2 S8",
"formula_reduced": "Ce2MgS4",
"formula_anonymous": "AB2C4",
"energy": -88.62601867000001,
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"updated_at": "2021-11-28T01:36:10.940000Z",
"spacegroup": 122
},
{
"id": "mp-1193832",
"created_at": "2022-09-04T14:43:59.067902Z",
"structure_string": "Zr18 Fe2 Mo8\n1.0\n4.413983 -7.645243 0.000000\n4.413983 7.645243 0.000000\n0.000000 0.000000 8.427192\nZr Fe Mo\n18 2 8\ndirect\n0.201377 0.798623 0.442618 Zr\n0.201377 0.402754 0.442618 Zr\n0.597246 0.798623 0.442618 Zr\n0.798623 0.201377 0.557382 Zr\n0.798623 0.597246 0.557382 Zr\n0.402754 0.201377 0.557382 Zr\n0.798623 0.201377 0.942618 Zr\n0.798623 0.597246 0.942618 Zr\n0.402754 0.201377 0.942618 Zr\n0.201377 0.798623 0.057382 Zr\n0.201377 0.402754 0.057382 Zr\n0.597246 0.798623 0.057382 Zr\n0.539863 0.460137 0.250000 Zr\n0.539863 0.079726 0.250000 Zr\n0.920274 0.460137 0.250000 Zr\n0.460137 0.539863 0.750000 Zr\n0.460137 0.920274 0.750000 Zr\n0.079726 0.539863 0.750000 Zr\n0.333333 0.666667 0.250000 Fe\n0.666667 0.333333 0.750000 Fe\n0.889522 0.110478 0.250000 Mo\n0.889522 0.779044 0.250000 Mo\n0.220956 0.110478 0.250000 Mo\n0.110478 0.889522 0.750000 Mo\n0.110478 0.220956 0.750000 Mo\n0.779044 0.889522 0.750000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Mo"
],
"chemical_system": "Fe-Mo-Zr",
"density": 7.360864043027534,
"density_atomic": 0.0492292474555911,
"volume": 568.7675812078651,
"volume_molar": 12.23285154913748,
"formula_full": "Zr18 Fe2 Mo8",
"formula_reduced": "Zr9FeMo4",
"formula_anonymous": "AB4C9",
"energy": -260.09482121,
"energy_per_atom": -9.2891007575,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:12.564000Z",
"spacegroup": 194
},
{
"id": "mp-1025281",
"created_at": "2022-09-04T14:44:10.106328Z",
"structure_string": "Ti2 Ni1 Se4\n1.0\n1.796120 6.677846 0.000000\n-1.796120 6.677846 0.000000\n0.000000 2.826919 5.485134\nTi Ni Se\n2 1 4\ndirect\n0.252276 0.252276 0.739430 Ti\n0.747724 0.747724 0.260570 Ti\n0.000000 0.000000 0.000000 Ni\n0.379653 0.379653 0.954008 Se\n0.620347 0.620347 0.045992 Se\n0.117479 0.117479 0.547823 Se\n0.882521 0.882521 0.452177 Se\n",
"nsites": 7,
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"elements": [
"Ti",
"Ni",
"Se"
],
"chemical_system": "Ni-Se-Ti",
"density": 5.934784931918615,
"density_atomic": 0.05319968421558534,
"volume": 131.57972839901342,
"volume_molar": 11.319880651163261,
"formula_full": "Ti2 Ni1 Se4",
"formula_reduced": "Ti2NiSe4",
"formula_anonymous": "AB2C4",
"energy": -43.96289042,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:27.653000Z",
"spacegroup": 12
},
{
"id": "mp-1228996",
"created_at": "2022-09-04T14:43:59.277322Z",
"structure_string": "Al4 Ga4 Bi4 O18\n1.0\n5.923242 0.000000 0.000000\n0.000000 7.904319 0.000000\n0.000000 0.000000 8.362087\nAl Ga Bi O\n4 4 4 18\ndirect\n0.500000 0.854947 0.159010 Al\n0.500000 0.145053 0.840990 Al\n0.500000 0.354947 0.340990 Al\n0.500000 0.645053 0.659010 Al\n0.261614 0.000000 0.500000 Ga\n0.738386 0.500000 0.000000 Ga\n0.738386 0.000000 0.500000 Ga\n0.261614 0.500000 0.000000 Ga\n0.000000 0.676149 0.327555 Bi\n0.000000 0.323851 0.672445 Bi\n0.000000 0.176149 0.172445 Bi\n0.000000 0.823851 0.827555 Bi\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.642463 0.088344 O\n0.500000 0.357537 0.911656 O\n0.500000 0.142463 0.411656 O\n0.500000 0.857537 0.588344 O\n0.000000 0.651103 0.062998 O\n0.000000 0.348897 0.937002 O\n0.000000 0.151103 0.437002 O\n0.000000 0.848897 0.562998 O\n0.251681 0.126268 0.714725 O\n0.251681 0.873732 0.285275 O\n0.748319 0.626268 0.785275 O\n0.748319 0.373732 0.214725 O\n0.748319 0.873732 0.285275 O\n0.748319 0.126268 0.714725 O\n0.251681 0.373732 0.214725 O\n0.251681 0.626268 0.785275 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Al",
"Ga",
"Bi",
"O"
],
"chemical_system": "Al-Bi-Ga-O",
"density": 6.407624202426743,
"density_atomic": 0.0766271437079666,
"volume": 391.5061758576423,
"volume_molar": 7.859017664746784,
"formula_full": "Al4 Ga4 Bi4 O18",
"formula_reduced": "Al2Ga2Bi2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -205.3937638,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:24.132000Z",
"spacegroup": 55
},
{
"id": "mp-1384862",
"created_at": "2022-09-04T14:43:59.292987Z",
"structure_string": "Zn4 W2 N4\n1.0\n2.571631 5.076233 0.000000\n-2.571631 5.076233 0.000000\n0.000000 2.842476 5.327534\nZn W N\n4 2 4\ndirect\n0.302740 0.302740 0.696851 Zn\n0.697260 0.697260 0.303149 Zn\n0.935753 0.935753 0.316794 Zn\n0.064247 0.064247 0.683206 Zn\n0.658459 0.658459 0.822412 W\n0.341541 0.341541 0.177588 W\n0.857986 0.857986 0.729960 N\n0.142014 0.142014 0.270040 N\n0.451465 0.451465 0.821759 N\n0.548535 0.548535 0.178241 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"W",
"N"
],
"chemical_system": "N-W-Zn",
"density": 8.181831399703327,
"density_atomic": 0.07189415337934338,
"volume": 139.093368931349,
"volume_molar": 8.376398464871945,
"formula_full": "Zn4 W2 N4",
"formula_reduced": "Zn2WN2",
"formula_anonymous": "AB2C2",
"energy": -63.24376535,
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"energy_uncorrected": -61.79976535,
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"updated_at": "2021-11-28T01:36:12.564000Z",
"spacegroup": 12
},
{
"id": "mp-705056",
"created_at": "2022-09-04T14:43:59.379405Z",
"structure_string": "Li4 V4 P8 O28\n1.0\n-6.460632 0.000000 0.000000\n2.719957 8.926600 0.000000\n-0.761101 -4.422900 -9.634670\nLi V P O\n4 4 8 28\ndirect\n0.120330 0.079543 0.085944 Li\n0.570907 0.510211 0.973786 Li\n0.962645 0.862067 0.515790 Li\n0.651395 0.066116 0.598665 Li\n0.720785 0.096314 0.227261 V\n0.632201 0.495223 0.248972 V\n0.352997 0.495140 0.739574 V\n0.283651 0.895413 0.780708 V\n0.118038 0.443729 0.294626 P\n0.925608 0.805656 0.204402 P\n0.310504 0.800536 0.044454 P\n0.413956 0.697536 0.534881 P\n0.077045 0.174006 0.795948 P\n0.880069 0.550502 0.699225 P\n0.582621 0.303351 0.462946 P\n0.698443 0.189436 0.957078 P\n0.360923 0.859951 0.567760 O\n0.928112 0.271643 0.910316 O\n0.607876 0.333936 0.040774 O\n0.390114 0.655914 0.944094 O\n0.947603 0.516985 0.275882 O\n0.571347 0.294800 0.312289 O\n0.712470 0.661868 0.168134 O\n0.387374 0.336646 0.543954 O\n0.789210 0.458683 0.537935 O\n0.736444 0.097117 0.038286 O\n0.563727 0.070905 0.819377 O\n0.282519 0.307887 0.799506 O\n0.018278 0.874797 0.349266 O\n0.132314 0.066372 0.859930 O\n0.266438 0.906572 0.976987 O\n0.023551 0.262712 0.270361 O\n0.037759 0.465592 0.718377 O\n0.209702 0.543717 0.456136 O\n0.615535 0.676029 0.453513 O\n0.899409 0.937230 0.159312 O\n0.318382 0.464590 0.210660 O\n0.945329 0.071854 0.658271 O\n0.453347 0.912768 0.178097 O\n0.422935 0.697207 0.682311 O\n0.678609 0.525565 0.782710 O\n0.083653 0.716299 0.091125 O\n0.990579 0.726694 0.717341 O\n0.641499 0.146556 0.441462 O\n",
"nsites": 44,
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"elements": [
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"V",
"P",
"O"
],
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"density": 2.77123259256108,
"density_atomic": 0.07918715747800734,
"volume": 555.6456551963004,
"volume_molar": 7.604946246078516,
"formula_full": "Li4 V4 P8 O28",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -344.02027752,
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"updated_at": "2021-11-28T01:36:21.943000Z",
"spacegroup": 1
},
{
"id": "mp-1218827",
"created_at": "2022-09-04T14:43:59.391494Z",
"structure_string": "Sr9 Nd3 Cu12 Pb8 O32\n1.0\n2.732287 16.353850 0.000000\n-2.732287 16.353850 0.000000\n0.000000 1.825378 10.773540\nSr Nd Cu Pb O\n9 3 12 8 32\ndirect\n0.110663 0.110663 0.944787 Sr\n0.611523 0.611523 0.695134 Sr\n0.111768 0.111768 0.443955 Sr\n0.611506 0.611506 0.193378 Sr\n0.388494 0.388494 0.806622 Sr\n0.888232 0.888232 0.556045 Sr\n0.388477 0.388477 0.304866 Sr\n0.889337 0.889337 0.055213 Sr\n0.000000 0.000000 0.000000 Sr\n0.500035 0.500035 0.247040 Nd\n0.000000 0.000000 0.500000 Nd\n0.499965 0.499965 0.752960 Nd\n0.055243 0.055243 0.723132 Cu\n0.555150 0.555150 0.472523 Cu\n0.055293 0.055293 0.221580 Cu\n0.555380 0.555380 0.972201 Cu\n0.444850 0.444850 0.527477 Cu\n0.944757 0.944757 0.276868 Cu\n0.444620 0.444620 0.027799 Cu\n0.944707 0.944707 0.778420 Cu\n0.249995 0.249995 0.875063 Cu\n0.750054 0.750054 0.625009 Cu\n0.249946 0.249946 0.374991 Cu\n0.750005 0.750005 0.124937 Cu\n0.194173 0.194173 0.653022 Pb\n0.694167 0.694167 0.402755 Pb\n0.194210 0.194210 0.152552 Pb\n0.694259 0.694259 0.902712 Pb\n0.305833 0.305833 0.597245 Pb\n0.805827 0.805827 0.346978 Pb\n0.305741 0.305741 0.097288 Pb\n0.805790 0.805790 0.847448 Pb\n0.297426 0.799796 0.600514 O\n0.799649 0.297590 0.350962 O\n0.308024 0.793458 0.102846 O\n0.793663 0.307827 0.846300 O\n0.200204 0.702574 0.399486 O\n0.692173 0.206337 0.153700 O\n0.206542 0.691976 0.897154 O\n0.702410 0.200351 0.649038 O\n0.702574 0.200204 0.399486 O\n0.206337 0.692173 0.153700 O\n0.691976 0.206542 0.897154 O\n0.200351 0.702410 0.649038 O\n0.799796 0.297426 0.600514 O\n0.297590 0.799649 0.350962 O\n0.793458 0.308024 0.102846 O\n0.307827 0.793663 0.846300 O\n0.192395 0.192395 0.903813 O\n0.692506 0.692506 0.653609 O\n0.192375 0.192375 0.403760 O\n0.692445 0.692445 0.153971 O\n0.307555 0.307555 0.846029 O\n0.807625 0.807625 0.596240 O\n0.307494 0.307494 0.346391 O\n0.807605 0.807605 0.096187 O\n0.126691 0.126691 0.685775 O\n0.626442 0.626442 0.436715 O\n0.126663 0.126663 0.187372 O\n0.626953 0.626953 0.936458 O\n0.373558 0.373558 0.563285 O\n0.873309 0.873309 0.314225 O\n0.373047 0.373047 0.063542 O\n0.873337 0.873337 0.812628 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 7.163448832961138,
"density_atomic": 0.06647299152932491,
"volume": 962.7970477568481,
"volume_molar": 9.059530226412784,
"formula_full": "Sr9 Nd3 Cu12 Pb8 O32",
"formula_reduced": "Sr9Nd3Cu12(PbO4)8",
"formula_anonymous": "A3B8C9D12E32",
"energy": -394.41586846,
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"spacegroup": 12
},
{
"id": "mp-1233473",
"created_at": "2022-09-04T14:43:59.075354Z",
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