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{
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"results": [
{
"id": "mp-1022049",
"created_at": "2022-09-04T14:47:57.679562Z",
"structure_string": "Mg12 Co2 Si2\n1.0\n4.717342 0.000000 0.000000\n0.000000 6.017891 0.000000\n0.000000 0.000000 10.330003\nMg Co Si\n12 2 2\ndirect\n0.500000 0.248854 0.583833 Mg\n0.500000 0.751146 0.583833 Mg\n0.000000 0.258249 0.411658 Mg\n0.000000 0.741751 0.411658 Mg\n0.000000 0.000000 0.674988 Mg\n0.000000 0.000000 0.169581 Mg\n0.500000 0.748854 0.083833 Mg\n0.500000 0.251146 0.083833 Mg\n0.000000 0.758249 0.911658 Mg\n0.000000 0.241751 0.911658 Mg\n0.000000 0.500000 0.174988 Mg\n0.000000 0.500000 0.669581 Mg\n0.500000 0.000000 0.833311 Co\n0.500000 0.500000 0.333311 Co\n0.500000 0.000000 0.331141 Si\n0.500000 0.500000 0.831141 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Mg-Si",
"density": 2.637003908187655,
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"volume": 293.2527733112581,
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"formula_full": "Mg12 Co2 Si2",
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"spacegroup": 38
},
{
"id": "mp-1100802",
"created_at": "2022-09-04T14:47:57.762531Z",
"structure_string": "Zr8 Mn1 Cu2 P12 O48\n1.0\n9.012767 0.000000 0.000000\n-4.479849 7.860336 0.000000\n-4.499200 -2.631172 14.769885\nZr Mn Cu P O\n8 1 2 12 48\ndirect\n0.140371 0.103722 0.681465 Zr\n0.367028 0.660544 0.572535 Zr\n0.139574 0.592908 0.179243 Zr\n0.349249 0.129301 0.071756 Zr\n0.632972 0.339456 0.427465 Zr\n0.859629 0.896278 0.318535 Zr\n0.650751 0.870699 0.928244 Zr\n0.860426 0.407092 0.820757 Zr\n0.500000 0.500000 0.000000 Mn\n0.084405 0.340888 0.330005 Cu\n0.915595 0.659112 0.669995 Cu\n0.748168 0.764172 0.516749 P\n0.037336 0.623011 0.377920 P\n0.468119 0.989920 0.731381 P\n0.531881 0.010080 0.268619 P\n0.962664 0.376989 0.622080 P\n0.741345 0.276286 0.016428 P\n0.251832 0.235828 0.483251 P\n0.049225 0.140915 0.877532 P\n0.467104 0.479108 0.226792 P\n0.532896 0.520892 0.773208 P\n0.950775 0.859085 0.122468 P\n0.258655 0.723714 0.983572 P\n0.306641 0.425119 0.505161 O\n0.497010 0.619957 0.699080 O\n0.913160 0.844904 0.610013 O\n0.123122 0.520366 0.599764 O\n0.808024 0.862602 0.441774 O\n0.596214 0.779244 0.532819 O\n0.057972 0.534066 0.297406 O\n0.216076 0.698079 0.456528 O\n0.367295 0.826308 0.250244 O\n0.438823 0.891067 0.642933 O\n0.705003 0.009415 0.274830 O\n0.995875 0.231826 0.652509 O\n0.314728 0.915888 0.001493 O\n0.004125 0.768174 0.347491 O\n0.294997 0.990585 0.725170 O\n0.561177 0.108933 0.357067 O\n0.632705 0.173692 0.749756 O\n0.493469 0.101924 0.188357 O\n0.783924 0.301921 0.543472 O\n0.905180 0.364691 0.103490 O\n0.103270 0.001447 0.091432 O\n0.942028 0.465934 0.702594 O\n0.784319 0.361875 0.935442 O\n0.403786 0.220756 0.467181 O\n0.582194 0.292787 0.027593 O\n0.191976 0.137398 0.558226 O\n0.060105 0.056447 0.796333 O\n0.876878 0.479634 0.400236 O\n0.086840 0.155096 0.389987 O\n0.235843 0.223955 0.956493 O\n0.502990 0.380043 0.300920 O\n0.373283 0.333217 0.753262 O\n0.441194 0.394583 0.131193 O\n0.710042 0.526168 0.779425 O\n0.989925 0.714618 0.144865 O\n0.693359 0.574881 0.494839 O\n0.010075 0.285382 0.855135 O\n0.289958 0.473832 0.220575 O\n0.558806 0.605417 0.868807 O\n0.626717 0.666783 0.246738 O\n0.764157 0.776045 0.043507 O\n0.939895 0.943553 0.203667 O\n0.417806 0.707213 0.972407 O\n0.215681 0.638125 0.064558 O\n0.896730 0.998553 0.908568 O\n0.094820 0.635309 0.896510 O\n0.506531 0.898076 0.811643 O\n0.685272 0.084112 0.998507 O\n",
"nsites": 71,
"nelements": 5,
"elements": [
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"Mn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mn-O-P-Zr",
"density": 3.255664734697894,
"density_atomic": 0.06785501959100039,
"volume": 1046.3485299681017,
"volume_molar": 8.875011452798573,
"formula_full": "Zr8 Mn1 Cu2 P12 O48",
"formula_reduced": "Zr8MnCu2(PO4)12",
"formula_anonymous": "AB2C8D12E48",
"energy": -604.65431911,
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"updated_at": "2021-11-28T01:38:20.760000Z",
"spacegroup": 2
},
{
"id": "mp-1222903",
"created_at": "2022-09-04T14:48:02.898748Z",
"structure_string": "La1 Al2 Pt3\n1.0\n2.822771 -4.889182 0.000000\n2.822771 4.889182 0.000000\n0.000000 0.000000 4.003011\nLa Al Pt\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Al\n0.333333 0.666667 0.000000 Al\n0.500000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 6,
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"elements": [
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"Al",
"Pt"
],
"chemical_system": "Al-La-Pt",
"density": 11.694114736673924,
"density_atomic": 0.054302849566631464,
"volume": 110.49143917646151,
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"formula_full": "La1 Al2 Pt3",
"formula_reduced": "LaAl2Pt3",
"formula_anonymous": "AB2C3",
"energy": -37.25730307,
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"updated_at": "2021-11-28T01:38:24.134000Z",
"spacegroup": 191
},
{
"id": "mp-567306",
"created_at": "2022-09-04T14:47:57.225030Z",
"structure_string": "Li6 Ga14\n1.0\n6.319155 -4.286670 0.000000\n6.319155 4.286670 0.000000\n3.411244 0.000000 6.831593\nLi Ga\n6 14\ndirect\n0.881202 0.470775 0.881202 Li\n0.470775 0.881202 0.881202 Li\n0.529225 0.118798 0.118798 Li\n0.881202 0.881202 0.470775 Li\n0.118798 0.118798 0.529225 Li\n0.118798 0.529225 0.118798 Li\n0.490518 0.175089 0.490518 Ga\n0.703957 0.178535 0.703957 Ga\n0.296043 0.296043 0.821465 Ga\n0.509482 0.824911 0.509482 Ga\n0.703957 0.703957 0.178535 Ga\n0.824911 0.509482 0.509482 Ga\n0.296043 0.821465 0.296043 Ga\n0.075918 0.075918 0.075918 Ga\n0.509482 0.509482 0.824911 Ga\n0.821465 0.296043 0.296043 Ga\n0.175089 0.490518 0.490518 Ga\n0.178535 0.703957 0.703957 Ga\n0.490518 0.490518 0.175089 Ga\n0.924082 0.924082 0.924082 Ga\n",
"nsites": 20,
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"elements": [
"Li",
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"chemical_system": "Ga-Li",
"density": 4.5663253238057,
"density_atomic": 0.054037961235593165,
"volume": 370.11018814726503,
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"formula_full": "Li6 Ga14",
"formula_reduced": "Li3Ga7",
"formula_anonymous": "A3B7",
"energy": -58.13941431,
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"updated_at": "2021-11-28T01:38:14.054000Z",
"spacegroup": 166
},
{
"id": "mp-778181",
"created_at": "2022-09-04T14:47:57.918256Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.831847 0.000000 0.000000\n0.215481 5.819783 0.000000\n0.247260 0.165763 15.755820\nMn O F\n12 7 17\ndirect\n0.957259 0.164449 0.588627 Mn\n0.005519 0.832997 0.753908 Mn\n0.044161 0.185477 0.921428 Mn\n0.945620 0.159584 0.247106 Mn\n0.004393 0.855032 0.412110 Mn\n0.970379 0.845149 0.087976 Mn\n0.527937 0.324202 0.418528 Mn\n0.492771 0.361256 0.083887 Mn\n0.510615 0.341483 0.749109 Mn\n0.480234 0.639219 0.912536 Mn\n0.501084 0.646205 0.579466 Mn\n0.532437 0.655618 0.246826 Mn\n0.766105 0.121507 0.694978 O\n0.792137 0.113707 0.359511 O\n0.767406 0.883095 0.198153 O\n0.708484 0.369917 0.528087 O\n0.709268 0.400114 0.186229 O\n0.300012 0.399643 0.977182 O\n0.291566 0.588396 0.807934 O\n0.759853 0.131267 0.030036 F\n0.753456 0.864028 0.865756 F\n0.763046 0.877323 0.522318 F\n0.755306 0.367739 0.852789 F\n0.736466 0.614220 0.691026 F\n0.747923 0.611174 0.362520 F\n0.720770 0.631368 0.017389 F\n0.262287 0.391107 0.644938 F\n0.267463 0.612445 0.465601 F\n0.257436 0.615324 0.137615 F\n0.296591 0.388423 0.308601 F\n0.253666 0.094806 0.806533 F\n0.209761 0.120730 0.482130 F\n0.216877 0.890960 0.632867 F\n0.221778 0.891335 0.979889 F\n0.206538 0.130947 0.142614 F\n0.263396 0.879755 0.303801 F\n",
"nsites": 36,
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"elements": [
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"O",
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],
"chemical_system": "F-Mn-O",
"density": 4.101047801765951,
"density_atomic": 0.08125339659363312,
"volume": 443.0584013619057,
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"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -269.22912773,
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"updated_at": "2021-11-28T01:38:14.007000Z",
"spacegroup": 1
},
{
"id": "mp-568580",
"created_at": "2022-09-04T14:47:57.965500Z",
"structure_string": "Na40 Ga24 Sn12\n1.0\n14.641476 0.000000 0.000000\n0.000000 14.641476 0.000000\n0.000000 0.000000 9.042638\nNa Ga Sn\n40 24 12\ndirect\n0.506693 0.776274 0.307359 Na\n0.589861 0.589861 0.500000 Na\n0.633479 0.815049 0.000000 Na\n0.184951 0.366521 0.000000 Na\n0.506693 0.776274 0.692641 Na\n0.493307 0.223726 0.692641 Na\n0.815049 0.633479 0.000000 Na\n0.264153 0.735847 0.184170 Na\n0.223726 0.493307 0.692641 Na\n0.866521 0.315049 0.500000 Na\n0.089861 0.910139 0.000000 Na\n0.735847 0.264153 0.815830 Na\n0.764153 0.764153 0.684170 Na\n0.276274 0.993307 0.807359 Na\n0.993307 0.276274 0.192641 Na\n0.133479 0.684951 0.500000 Na\n0.264153 0.735847 0.815830 Na\n0.776274 0.506693 0.692641 Na\n0.223726 0.493307 0.307359 Na\n0.006693 0.723726 0.807359 Na\n0.410139 0.410139 0.500000 Na\n0.235847 0.235847 0.315830 Na\n0.366521 0.184951 0.000000 Na\n0.500000 0.000000 0.250000 Na\n0.993307 0.276274 0.807359 Na\n0.776274 0.506693 0.307359 Na\n0.276274 0.993307 0.192641 Na\n0.723726 0.006693 0.192641 Na\n0.735847 0.264153 0.184170 Na\n0.493307 0.223726 0.307359 Na\n0.723726 0.006693 0.807359 Na\n0.684951 0.133479 0.500000 Na\n0.315049 0.866521 0.500000 Na\n0.764153 0.764153 0.315830 Na\n0.910139 0.089861 0.000000 Na\n0.500000 0.000000 0.750000 Na\n0.235847 0.235847 0.684170 Na\n0.006693 0.723726 0.192641 Na\n0.000000 0.500000 0.750000 Na\n0.000000 0.500000 0.250000 Na\n0.065390 0.065390 0.259586 Ga\n0.610484 0.610484 0.150935 Ga\n0.110484 0.889516 0.650935 Ga\n0.434610 0.565390 0.759586 Ga\n0.389516 0.389516 0.849065 Ga\n0.110484 0.889516 0.349065 Ga\n0.824731 0.958218 0.500000 Ga\n0.041782 0.175269 0.500000 Ga\n0.541782 0.324731 0.000000 Ga\n0.434610 0.565390 0.240414 Ga\n0.389516 0.389516 0.150935 Ga\n0.889516 0.110484 0.650935 Ga\n0.324731 0.541782 0.000000 Ga\n0.175269 0.041782 0.500000 Ga\n0.675269 0.458218 0.000000 Ga\n0.934610 0.934610 0.740414 Ga\n0.934610 0.934610 0.259586 Ga\n0.565390 0.434610 0.759586 Ga\n0.889516 0.110484 0.349065 Ga\n0.458218 0.675269 0.000000 Ga\n0.958218 0.824731 0.500000 Ga\n0.565390 0.434610 0.240414 Ga\n0.065390 0.065390 0.740414 Ga\n0.610484 0.610484 0.849065 Ga\n0.085074 0.359220 0.500000 Sn\n0.414926 0.859220 0.000000 Sn\n0.142095 0.142095 0.000000 Sn\n0.359220 0.085074 0.500000 Sn\n0.585074 0.140780 0.000000 Sn\n0.857905 0.857905 0.000000 Sn\n0.859220 0.414926 0.000000 Sn\n0.914926 0.640780 0.500000 Sn\n0.642095 0.357905 0.500000 Sn\n0.357905 0.642095 0.500000 Sn\n0.140780 0.585074 0.000000 Sn\n0.640780 0.914926 0.500000 Sn\n",
"nsites": 76,
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"Ga",
"Sn"
],
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"density": 3.441407439973146,
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"volume": 1938.495803403259,
"volume_molar": 15.360387619425937,
"formula_full": "Na40 Ga24 Sn12",
"formula_reduced": "Na10(Ga2Sn)3",
"formula_anonymous": "A3B6C10",
"energy": -188.6882811,
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"updated_at": "2021-11-28T01:38:13.426000Z",
"spacegroup": 136
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{
"id": "mp-9349",
"created_at": "2022-09-04T14:47:57.967469Z",
"structure_string": "K1 Rb2 Sc1 F6\n1.0\n0.000000 4.599441 4.599441\n4.599441 0.000000 4.599441\n4.599441 4.599441 0.000000\nK Rb Sc F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.778593 0.221407 0.221407 F\n0.221407 0.221407 0.778593 F\n0.221407 0.778593 0.778593 F\n0.221407 0.778593 0.221407 F\n0.778593 0.221407 0.778593 F\n0.778593 0.778593 0.221407 F\n",
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"elements": [
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"Sc",
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],
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"volume": 194.6010379841262,
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"formula_full": "K1 Rb2 Sc1 F6",
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{
"id": "mp-778667",
"created_at": "2022-09-04T14:47:57.997446Z",
"structure_string": "Cr4 O12\n1.0\n5.338271 0.000000 0.000000\n0.000000 5.560871 0.000000\n0.000000 0.000000 8.666514\nCr O\n4 12\ndirect\n0.571501 0.226205 0.310350 Cr\n0.071501 0.273795 0.810350 Cr\n0.928499 0.726205 0.310350 Cr\n0.428499 0.773795 0.810350 Cr\n0.893940 0.219841 0.666850 O\n0.331124 0.081107 0.804750 O\n0.413283 0.273158 0.463198 O\n0.913283 0.226842 0.963198 O\n0.831124 0.418893 0.304750 O\n0.393940 0.280159 0.166850 O\n0.606060 0.719841 0.666850 O\n0.168876 0.581107 0.804750 O\n0.086717 0.773158 0.463198 O\n0.586717 0.726842 0.963198 O\n0.668876 0.918893 0.304750 O\n0.106060 0.780159 0.166850 O\n",
"nsites": 16,
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"volume": 257.2692501050658,
"volume_molar": 9.683197733452193,
"formula_full": "Cr4 O12",
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"energy": -121.67099871,
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{
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