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{
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"results": [
{
"id": "mp-1047543",
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"structure_string": "Mg4 Bi8 O16\n1.0\n3.393294 0.000000 0.000000\n0.000000 11.163353 0.000000\n0.000000 0.000000 11.311828\nMg Bi O\n4 8 16\ndirect\n0.022670 0.857194 0.250000 Mg\n0.022670 0.642806 0.750000 Mg\n0.977330 0.357194 0.250000 Mg\n0.977330 0.142806 0.750000 Mg\n0.688851 0.618102 0.420523 Bi\n0.688851 0.881898 0.920523 Bi\n0.311149 0.381898 0.920523 Bi\n0.688851 0.881898 0.579477 Bi\n0.311149 0.381898 0.579477 Bi\n0.688851 0.618102 0.079477 Bi\n0.311149 0.118102 0.079477 Bi\n0.311149 0.118102 0.420523 Bi\n0.169392 0.473445 0.119351 O\n0.830608 0.526555 0.880649 O\n0.165188 0.750000 0.000000 O\n0.830608 0.973445 0.119351 O\n0.830608 0.973445 0.380649 O\n0.565882 0.757945 0.750000 O\n0.169392 0.026555 0.880649 O\n0.434118 0.257945 0.750000 O\n0.165188 0.750000 0.500000 O\n0.834812 0.250000 0.000000 O\n0.169392 0.473445 0.380649 O\n0.434118 0.242055 0.250000 O\n0.565882 0.742055 0.250000 O\n0.834812 0.250000 0.500000 O\n0.169392 0.026555 0.619351 O\n0.830608 0.526555 0.619351 O\n",
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{
"id": "mp-768468",
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"structure_string": "In8 Bi8 O28\n1.0\n5.561025 0.000000 0.000000\n0.000000 8.111324 0.000000\n0.000000 2.207332 13.841642\nIn Bi O\n8 8 28\ndirect\n0.273727 0.931948 0.313983 In\n0.760809 0.978825 0.113337 In\n0.763994 0.606918 0.672460 In\n0.248123 0.540424 0.876822 In\n0.748123 0.459576 0.123178 In\n0.263994 0.393082 0.327540 In\n0.260809 0.021175 0.886663 In\n0.773727 0.068052 0.686017 In\n0.327273 0.833606 0.548258 Bi\n0.762309 0.766405 0.921273 Bi\n0.224726 0.699378 0.143990 Bi\n0.780250 0.620457 0.376642 Bi\n0.280250 0.379543 0.623358 Bi\n0.724726 0.300622 0.856010 Bi\n0.262309 0.233595 0.078727 Bi\n0.827273 0.166394 0.451742 Bi\n0.562851 0.960943 0.426344 O\n0.437662 0.032059 0.183993 O\n0.585048 0.846286 0.658654 O\n0.395350 0.781331 0.869083 O\n0.091377 0.800953 0.436014 O\n0.096663 0.917443 0.033622 O\n0.983329 0.847327 0.226619 O\n0.124445 0.637561 0.631286 O\n0.892243 0.583787 0.823789 O\n0.590852 0.728015 0.089267 O\n0.408253 0.672835 0.292353 O\n0.549808 0.600107 0.538753 O\n0.565735 0.439049 0.964673 O\n0.467663 0.476840 0.758413 O\n0.967663 0.523160 0.241587 O\n0.065735 0.560951 0.035327 O\n0.049808 0.399893 0.461247 O\n0.908253 0.327165 0.707647 O\n0.090852 0.271985 0.910733 O\n0.392243 0.416213 0.176211 O\n0.624445 0.362439 0.368714 O\n0.483329 0.152673 0.773381 O\n0.596663 0.082557 0.966378 O\n0.591377 0.199047 0.563986 O\n0.895350 0.218669 0.130917 O\n0.085048 0.153714 0.341346 O\n0.937662 0.967941 0.816007 O\n0.062851 0.039057 0.573656 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Bi-In-O",
"density": 8.080823195749407,
"density_atomic": 0.0704723034875833,
"volume": 624.3587597183123,
"volume_molar": 8.545400763097033,
"formula_full": "In8 Bi8 O28",
"formula_reduced": "In2Bi2O7",
"formula_anonymous": "A2B2C7",
"energy": -263.10634829,
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"updated_at": "2021-11-28T01:37:10.368000Z",
"spacegroup": 4
},
{
"id": "mp-1179721",
"created_at": "2022-09-04T14:45:26.399037Z",
"structure_string": "Rb8 P8 H16 O32\n1.0\n6.327644 0.000000 0.000000\n0.000000 9.672701 0.000000\n0.000000 4.686571 14.778288\nRb P H O\n8 8 16 32\ndirect\n0.741833 0.896937 0.881803 Rb\n0.241833 0.103063 0.618197 Rb\n0.258167 0.103063 0.118197 Rb\n0.758167 0.896937 0.381803 Rb\n0.736472 0.402440 0.383398 Rb\n0.236472 0.597560 0.116602 Rb\n0.263528 0.597560 0.616602 Rb\n0.763528 0.402440 0.883398 Rb\n0.266203 0.145501 0.870887 P\n0.766203 0.854499 0.629113 P\n0.733797 0.854499 0.129113 P\n0.233797 0.145501 0.370887 P\n0.240805 0.647708 0.371829 P\n0.740805 0.352292 0.128171 P\n0.759195 0.352292 0.628171 P\n0.259195 0.647708 0.871829 P\n0.232593 0.904752 0.932561 H\n0.732593 0.095248 0.567439 H\n0.767407 0.095248 0.067439 H\n0.267407 0.904752 0.432561 H\n0.224865 0.403639 0.430361 H\n0.724865 0.596361 0.069639 H\n0.775135 0.596361 0.569639 H\n0.275135 0.403639 0.930361 H\n0.013388 0.234969 0.765835 H\n0.513388 0.765031 0.734165 H\n0.986612 0.765031 0.234165 H\n0.486612 0.234969 0.265835 H\n0.477656 0.732517 0.259854 H\n0.977656 0.267483 0.240146 H\n0.522344 0.267483 0.740146 H\n0.022344 0.732517 0.759854 H\n0.251927 0.997730 0.950736 O\n0.751927 0.002270 0.549264 O\n0.327508 0.260812 0.914303 O\n0.827508 0.739188 0.585697 O\n0.416718 0.130552 0.796665 O\n0.916718 0.869448 0.703335 O\n0.029607 0.168719 0.832203 O\n0.529607 0.831281 0.667797 O\n0.748073 0.002270 0.049264 O\n0.248073 0.997730 0.450736 O\n0.672492 0.739188 0.085697 O\n0.172492 0.260812 0.414303 O\n0.583282 0.869448 0.203335 O\n0.083282 0.130552 0.296665 O\n0.970393 0.831281 0.167797 O\n0.470393 0.168719 0.332203 O\n0.254672 0.495569 0.448489 O\n0.754672 0.504431 0.051511 O\n0.307257 0.760363 0.416367 O\n0.807257 0.239637 0.083633 O\n0.414935 0.633776 0.299901 O\n0.914935 0.366224 0.200099 O\n0.021850 0.667775 0.327789 O\n0.521850 0.332225 0.172211 O\n0.745328 0.504431 0.551511 O\n0.245328 0.495569 0.948489 O\n0.692743 0.239637 0.583633 O\n0.192743 0.760363 0.916367 O\n0.585065 0.366224 0.700099 O\n0.085065 0.633776 0.799901 O\n0.978150 0.332225 0.672211 O\n0.478150 0.667775 0.827789 O\n",
"nsites": 64,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb",
"density": 2.6796682302854937,
"density_atomic": 0.07075645200731064,
"volume": 904.5111531791821,
"volume_molar": 8.511083567867118,
"formula_full": "Rb8 P8 H16 O32",
"formula_reduced": "RbP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -403.69005909,
"energy_per_atom": -6.30765717328125,
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"updated_at": "2021-11-28T01:36:55.263000Z",
"spacegroup": 14
},
{
"id": "mp-1078005",
"created_at": "2022-09-04T14:45:26.407691Z",
"structure_string": "K1 Cu4 Sb2\n1.0\n9.120099 -2.156450 0.000000\n9.120099 2.156450 0.000000\n8.610206 0.000000 3.700114\nK Cu Sb\n1 4 2\ndirect\n0.000000 0.000000 0.000000 K\n0.857216 0.857216 0.857216 Cu\n0.142784 0.142784 0.142784 Cu\n0.548330 0.548330 0.548330 Cu\n0.451670 0.451670 0.451670 Cu\n0.757318 0.757318 0.757318 Sb\n0.242682 0.242682 0.242682 Sb\n",
"nsites": 7,
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],
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"volume": 145.54056149981741,
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"formula_full": "K1 Cu4 Sb2",
"formula_reduced": "K(Cu2Sb)2",
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"energy": -27.10120189,
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},
{
"id": "mp-567144",
"created_at": "2022-09-04T14:45:26.407873Z",
"structure_string": "Sb4\n1.0\n-4.107000 4.107000 2.028685\n4.107000 -4.107000 2.028685\n4.107000 4.107000 -2.028685\nSb\n4\ndirect\n0.650122 0.849878 0.500000 Sb\n0.150122 0.650122 0.800243 Sb\n0.349878 0.150122 0.500000 Sb\n0.849878 0.349878 0.199757 Sb\n",
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"spacegroup": 140
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{
"id": "mp-978558",
"created_at": "2022-09-04T14:45:36.655315Z",
"structure_string": "Sm1 Er1 Rh2\n1.0\n0.000000 3.455867 3.455867\n3.455867 0.000000 3.455867\n3.455867 3.455867 0.000000\nSm Er Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"spacegroup": 225
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{
"id": "mp-29543",
"created_at": "2022-09-04T14:45:33.561708Z",
"structure_string": "P16 Se8 O24\n1.0\n6.832561 0.000000 0.000000\n0.000000 11.943771 0.000000\n0.000000 0.072612 12.365883\nP Se O\n16 8 24\ndirect\n0.746159 0.131684 0.924490 P\n0.359132 0.653802 0.479156 P\n0.140868 0.653802 0.979156 P\n0.640868 0.346198 0.520844 P\n0.533254 0.210650 0.115312 P\n0.033254 0.789350 0.384688 P\n0.466746 0.789350 0.884688 P\n0.966746 0.210650 0.615312 P\n0.487848 0.322148 0.904382 P\n0.987848 0.677852 0.595618 P\n0.512152 0.677852 0.095618 P\n0.012152 0.322148 0.404382 P\n0.753841 0.131684 0.424490 P\n0.246159 0.868316 0.575510 P\n0.253841 0.868316 0.075510 P\n0.859132 0.346198 0.020844 P\n0.847576 0.995138 0.842578 Se\n0.347576 0.004862 0.657422 Se\n0.152424 0.004862 0.157422 Se\n0.652424 0.995138 0.342578 Se\n0.295921 0.402916 0.802561 Se\n0.795921 0.597084 0.697439 Se\n0.704079 0.597084 0.197439 Se\n0.204079 0.402916 0.302561 Se\n0.724666 0.296395 0.121533 O\n0.224666 0.703605 0.378467 O\n0.275334 0.703605 0.878467 O\n0.775334 0.296395 0.621533 O\n0.907734 0.225035 0.956375 O\n0.407734 0.774965 0.543625 O\n0.092266 0.774965 0.043625 O\n0.592266 0.225035 0.456375 O\n0.401631 0.279482 0.019196 O\n0.901631 0.720518 0.480804 O\n0.598369 0.720518 0.980804 O\n0.098369 0.279482 0.519196 O\n0.679155 0.393882 0.938503 O\n0.179155 0.606118 0.561497 O\n0.320845 0.606118 0.061497 O\n0.820845 0.393882 0.438503 O\n0.585588 0.207356 0.856189 O\n0.085588 0.792644 0.643811 O\n0.414412 0.792644 0.143811 O\n0.868630 0.109802 0.536971 O\n0.631370 0.109802 0.036971 O\n0.131370 0.890198 0.463029 O\n0.368630 0.890198 0.963029 O\n0.914412 0.207356 0.356189 O\n",
"nsites": 48,
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"volume": 1009.1369742422089,
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"formula_full": "P16 Se8 O24",
"formula_reduced": "P2SeO3",
"formula_anonymous": "AB2C3",
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{
"id": "mp-1223095",
"created_at": "2022-09-04T14:45:26.421497Z",
"structure_string": "La2 Ti3 Bi2 O12\n1.0\n0.000000 2.725377 16.679492\n2.721663 0.000000 16.679492\n2.721663 2.725377 0.000000\nLa Ti Bi O\n2 3 2 12\ndirect\n0.562338 0.570106 0.437662 La\n0.429894 0.437662 0.570106 La\n0.005151 0.994849 0.994849 Ti\n0.870836 0.871665 0.129164 Ti\n0.128335 0.129164 0.871665 Ti\n0.711552 0.711705 0.288448 Bi\n0.288295 0.288448 0.711705 Bi\n0.884502 0.883306 0.616013 O\n0.383987 0.383821 0.115498 O\n0.116694 0.115498 0.383821 O\n0.616179 0.616013 0.883306 O\n0.943465 0.938935 0.056535 O\n0.061065 0.056535 0.938935 O\n0.749939 0.750061 0.750061 O\n0.249939 0.250061 0.250061 O\n0.817372 0.817614 0.182628 O\n0.182386 0.182628 0.817614 O\n0.044354 0.955646 0.483281 O\n0.516719 0.483281 0.955646 O\n",
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"formula_full": "La2 Ti3 Bi2 O12",
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},
{
"id": "mp-3618",
"created_at": "2022-09-04T14:45:33.568803Z",
"structure_string": "Sc4 Fe2 Si4\n1.0\n1.991679 4.940344 0.000000\n-1.991679 4.940344 0.000000\n0.000000 4.496920 8.262385\nSc Fe Si\n4 2 4\ndirect\n0.814957 0.814957 0.107952 Sc\n0.000774 0.000774 0.327797 Sc\n0.185043 0.185043 0.892048 Sc\n0.999226 0.999226 0.672203 Sc\n0.729377 0.729377 0.626643 Fe\n0.270623 0.270623 0.373357 Fe\n0.493115 0.493115 0.873974 Si\n0.353555 0.353555 0.565128 Si\n0.506885 0.506885 0.126026 Si\n0.646445 0.646445 0.434872 Si\n",
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"formula_full": "Sc4 Fe2 Si4",
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{
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"created_at": "2022-09-04T14:45:26.422406Z",
"structure_string": "Na18 Tb6 V12 O48\n1.0\n2.819731 14.596020 0.000000\n-2.819731 14.596020 0.000000\n0.000000 0.387435 14.270437\nNa Tb V O\n18 6 12 48\ndirect\n0.289809 0.288001 0.417115 Na\n0.288001 0.289809 0.917115 Na\n0.178922 0.147454 0.328986 Na\n0.147454 0.178922 0.828986 Na\n0.333621 0.444722 0.075476 Na\n0.444722 0.333621 0.575476 Na\n0.542554 0.452275 0.235523 Na\n0.452275 0.542554 0.735523 Na\n0.059473 0.064756 0.009097 Na\n0.064756 0.059473 0.509097 Na\n0.614165 0.582848 0.390611 Na\n0.582848 0.614165 0.890611 Na\n0.936079 0.948909 0.153014 Na\n0.948909 0.936079 0.653014 Na\n0.720358 0.722011 0.471757 Na\n0.722011 0.720358 0.971757 Na\n0.811600 0.831995 0.294194 Na\n0.831995 0.811600 0.794194 Na\n0.578354 0.658831 0.634651 Tb\n0.658831 0.578354 0.134651 Tb\n0.037650 0.847375 0.400582 Tb\n0.847375 0.037650 0.900582 Tb\n0.227771 0.308179 0.171238 Tb\n0.308179 0.227771 0.671238 Tb\n0.703007 0.724890 0.249601 V\n0.724890 0.703007 0.749601 V\n0.084977 0.024651 0.257198 V\n0.024651 0.084977 0.757198 V\n0.177103 0.168903 0.054341 V\n0.168903 0.177103 0.554341 V\n0.800612 0.862873 0.047563 V\n0.862873 0.800612 0.547563 V\n0.428404 0.343299 0.308049 V\n0.343299 0.428404 0.808049 V\n0.452896 0.547499 0.001303 V\n0.547499 0.452896 0.501303 V\n0.920633 0.221236 0.161988 O\n0.221236 0.920633 0.661988 O\n0.418811 0.875679 0.023496 O\n0.875679 0.418811 0.523496 O\n0.398274 0.593232 0.394076 O\n0.593232 0.398274 0.894076 O\n0.462413 0.015769 0.284369 O\n0.015769 0.462413 0.784369 O\n0.302998 0.477686 0.417673 O\n0.477686 0.302998 0.917673 O\n0.023220 0.145776 0.353170 O\n0.145776 0.023220 0.853170 O\n0.125081 0.216395 0.172580 O\n0.216395 0.125081 0.672580 O\n0.579484 0.352346 0.077928 O\n0.352346 0.579484 0.577928 O\n0.877718 0.903502 0.525671 O\n0.903502 0.877718 0.025671 O\n0.359555 0.298094 0.275040 O\n0.298094 0.359555 0.775040 O\n0.660697 0.972436 0.641456 O\n0.972436 0.660697 0.141456 O\n0.747101 0.057663 0.307261 O\n0.057663 0.747101 0.807261 O\n0.493245 0.144614 0.078805 O\n0.144614 0.493245 0.578805 O\n0.739216 0.694647 0.130887 O\n0.694647 0.739216 0.630887 O\n0.965690 0.522006 0.301392 O\n0.522006 0.965690 0.801392 O\n0.230693 0.231960 0.024436 O\n0.231960 0.230693 0.524436 O\n0.521085 0.593857 0.033096 O\n0.593857 0.521085 0.533096 O\n0.394999 0.741570 0.230282 O\n0.741570 0.394999 0.730282 O\n0.749616 0.853083 0.451603 O\n0.853083 0.749616 0.951603 O\n0.371882 0.915403 0.500758 O\n0.915403 0.371882 0.000758 O\n0.981691 0.010152 0.277317 O\n0.010152 0.981691 0.777317 O\n0.285919 0.555305 0.237727 O\n0.555305 0.285919 0.737727 O\n0.833408 0.134276 0.495157 O\n0.134276 0.833408 0.995157 O\n0.663554 0.647646 0.780332 O\n0.647646 0.663554 0.280332 O\n",
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"elements": [
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"V",
"O"
],
"chemical_system": "Na-O-Tb-V",
"density": 3.8827639601961135,
"density_atomic": 0.07151051225359639,
"volume": 1174.6524721024564,
"volume_molar": 8.421336346527342,
"formula_full": "Na18 Tb6 V12 O48",
"formula_reduced": "Na3TbV2O8",
"formula_anonymous": "AB2C3D8",
"energy": -622.7864220399999,
"energy_per_atom": -7.414124071904761,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.41042204,
"band_gap": 3.7172,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000279,
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"updated_at": "2021-11-28T01:36:56.034000Z",
"spacegroup": 9
},
{
"id": "mp-556766",
"created_at": "2022-09-04T14:45:26.429099Z",
"structure_string": "Er4 Mo4 O16 F4\n1.0\n12.368961 0.000000 0.000000\n0.000000 5.235922 0.000000\n0.000000 2.646897 6.136507\nEr Mo O F\n4 4 16 4\ndirect\n0.050728 0.360572 0.800357 Er\n0.449272 0.360572 0.300357 Er\n0.949272 0.639428 0.199643 Er\n0.550728 0.639428 0.699643 Er\n0.143523 0.079593 0.369388 Mo\n0.356477 0.079593 0.869388 Mo\n0.643523 0.920407 0.130612 Mo\n0.856477 0.920407 0.630612 Mo\n0.935019 0.689200 0.537634 O\n0.847397 0.240108 0.405149 O\n0.721334 0.807187 0.704475 O\n0.435019 0.310800 0.962366 O\n0.347397 0.759892 0.094851 O\n0.064981 0.310800 0.462366 O\n0.221334 0.192813 0.795525 O\n0.564981 0.689200 0.037634 O\n0.778666 0.807187 0.204475 O\n0.931423 0.997790 0.838643 O\n0.568577 0.997790 0.338643 O\n0.431423 0.002210 0.661357 O\n0.152603 0.759892 0.594851 O\n0.068577 0.002210 0.161357 O\n0.278666 0.192813 0.295525 O\n0.652603 0.240108 0.905149 O\n0.402420 0.542610 0.536507 F\n0.902420 0.457390 0.963493 F\n0.097580 0.542610 0.036507 F\n0.597580 0.457390 0.463493 F\n",
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"O",
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],
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"density": 5.786051057701174,
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"volume": 397.4180813424834,
"volume_molar": 8.547527237191302,
"formula_full": "Er4 Mo4 O16 F4",
"formula_reduced": "ErMoO4F",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:36:59.377000Z",
"spacegroup": 14
},
{
"id": "mp-1028217",
"created_at": "2022-09-04T14:45:26.434189Z",
"structure_string": "Mg14 Al1 Si1\n1.0\n6.236886 -0.075256 0.000000\n-3.183617 5.514186 0.000000\n0.000000 0.000000 10.185408\nMg Al Si\n14 1 1\ndirect\n0.169138 0.334569 0.625000 Mg\n0.168363 0.834181 0.625000 Mg\n0.669662 0.333662 0.125000 Mg\n0.666119 0.333791 0.625000 Mg\n0.669662 0.836000 0.125000 Mg\n0.666119 0.832327 0.625000 Mg\n0.328712 0.163868 0.365945 Mg\n0.328712 0.163868 0.884055 Mg\n0.328712 0.664845 0.365945 Mg\n0.328712 0.664845 0.884055 Mg\n0.836624 0.168312 0.373978 Mg\n0.836624 0.168312 0.876022 Mg\n0.838316 0.669158 0.371134 Mg\n0.838316 0.669158 0.878866 Mg\n0.161042 0.330521 0.125000 Al\n0.165166 0.832583 0.125000 Si\n",
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"elements": [
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],
"chemical_system": "Al-Mg-Si",
"density": 1.8872309121697926,
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"volume": 347.8496419468302,
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"formula_full": "Mg14 Al1 Si1",
"formula_reduced": "Mg14AlSi",
"formula_anonymous": "ABC14",
"energy": -30.86019364,
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"updated_at": "2021-11-28T01:37:00.822000Z",
"spacegroup": 38
}
]
}