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{
"id": "mp-1213023",
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"structure_string": "Er6 Mn6 Ga6\n1.0\n-3.549119 4.086250 6.084981\n3.549119 -4.086250 6.084981\n3.549119 4.086250 -6.084981\nEr Mn Ga\n6 6 6\ndirect\n0.530862 0.260449 0.229587 Er\n0.469138 0.698725 0.729587 Er\n0.251130 0.837252 0.086123 Er\n0.748870 0.834993 0.586123 Er\n0.948514 0.649718 0.201204 Er\n0.051486 0.252691 0.701204 Er\n0.500000 0.487441 0.987441 Mn\n0.000000 0.487441 0.487441 Mn\n0.900411 0.016538 0.150704 Mn\n0.099589 0.250293 0.116126 Mn\n0.634167 0.250293 0.650704 Mn\n0.365833 0.016538 0.616126 Mn\n0.730589 0.230080 0.999491 Ga\n0.269411 0.268902 0.499491 Ga\n0.672163 0.922177 0.259110 Ga\n0.327837 0.586947 0.250014 Ga\n0.836933 0.586947 0.759110 Ga\n0.163067 0.922177 0.750014 Ga\n",
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{
"id": "mp-685526",
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"structure_string": "Ca28 Yb15 S48\n1.0\n-8.035231 0.000000 0.000000\n-4.007419 -6.968962 0.000000\n-0.049049 -0.046195 39.462675\nYb Ca S\n15 28 48\ndirect\n0.495003 0.005287 0.125098 Yb\n0.166950 0.666229 0.291637 Yb\n0.833660 0.833591 0.208182 Yb\n0.001810 0.001806 0.122624 Yb\n0.500076 0.500084 0.374885 Yb\n0.833429 0.333126 0.458355 Yb\n0.666655 0.666657 0.291650 Yb\n0.500053 0.999904 0.625024 Yb\n0.166429 0.166444 0.541715 Yb\n0.333328 0.333330 0.458286 Yb\n0.832410 0.832718 0.708363 Yb\n0.000008 0.999978 0.625000 Yb\n0.499747 0.499740 0.875114 Yb\n0.666672 0.666682 0.792966 Yb\n0.331732 0.331757 0.959668 Yb\n0.667013 0.667280 0.041700 Ca\n0.665543 0.166888 0.041751 Ca\n0.006094 0.494272 0.125030 Ca\n0.166986 0.665656 0.041873 Ca\n0.497912 0.497965 0.127604 Ca\n0.332684 0.834411 0.208190 Ca\n0.666285 0.166915 0.291664 Ca\n0.166871 0.166853 0.291678 Ca\n0.834443 0.332667 0.208189 Ca\n0.999850 0.500095 0.374917 Ca\n0.333121 0.833436 0.458351 Ca\n0.500096 0.999843 0.374922 Ca\n0.833418 0.833427 0.458350 Ca\n0.667103 0.166440 0.541693 Ca\n0.999895 0.500081 0.625039 Ca\n0.168850 0.662339 0.790281 Ca\n0.500022 0.500078 0.625037 Ca\n0.166436 0.667101 0.541692 Ca\n0.334868 0.832637 0.708371 Ca\n0.662304 0.168882 0.790286 Ca\n0.000120 0.000135 0.875046 Ca\n0.837353 0.331790 0.959729 Ca\n0.832526 0.334808 0.708251 Ca\n0.168927 0.168965 0.790195 Ca\n0.000653 0.499585 0.875072 Ca\n0.331797 0.837320 0.959706 Ca\n0.499592 0.000650 0.875072 Ca\n0.833536 0.833512 0.957234 Ca\n0.994905 0.994623 0.999075 S\n0.667781 0.669579 0.166833 S\n0.339530 0.337312 0.084532 S\n0.333306 0.334899 0.333371 S\n0.831366 0.833439 0.083663 S\n0.156922 0.681269 0.165621 S\n0.341531 0.821717 0.084837 S\n0.999980 0.998529 0.250061 S\n0.000001 0.001582 0.500008 S\n0.680471 0.156244 0.165446 S\n0.820846 0.340649 0.084595 S\n0.162066 0.160223 0.165313 S\n0.503407 0.505681 0.251442 S\n0.827339 0.343145 0.332364 S\n0.990480 0.507186 0.251260 S\n0.666662 0.665155 0.416652 S\n0.666571 0.668491 0.666474 S\n0.342271 0.826682 0.332184 S\n0.506544 0.989592 0.251098 S\n0.830266 0.827980 0.331987 S\n0.169842 0.172159 0.418086 S\n0.493728 0.010205 0.498964 S\n0.333313 0.331898 0.583265 S\n0.657389 0.173573 0.417876 S\n0.333830 0.333864 0.833535 S\n0.009315 0.493070 0.498792 S\n0.172898 0.656510 0.417700 S\n0.496755 0.494470 0.498576 S\n0.836442 0.838705 0.584668 S\n0.160293 0.677130 0.665522 S\n0.324288 0.840089 0.584463 S\n0.999344 0.999681 0.749797 S\n0.676070 0.159603 0.665279 S\n0.839435 0.323440 0.584289 S\n0.163508 0.160966 0.665081 S\n0.505981 0.505738 0.751106 S\n0.832869 0.332708 0.833620 S\n0.987720 0.507029 0.750903 S\n0.665162 0.665116 0.916408 S\n0.332680 0.832869 0.833620 S\n0.507067 0.987859 0.750971 S\n0.833979 0.833941 0.833519 S\n0.167349 0.167395 0.916892 S\n0.510393 0.995887 0.998895 S\n0.664139 0.170553 0.916566 S\n0.995969 0.510542 0.998972 S\n0.499599 0.499939 0.999869 S\n0.170535 0.664120 0.916560 S\n",
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{
"id": "mp-1021683",
"created_at": "2022-09-04T14:47:34.032709Z",
"structure_string": "Na2 Mg12 V2\n1.0\n5.151092 0.000000 0.000000\n0.000000 6.579105 0.000000\n0.000000 0.000000 10.825311\nNa Mg V\n2 12 2\ndirect\n0.500000 0.500000 0.835570 Na\n0.500000 0.000000 0.335570 Na\n0.500000 0.251744 0.084131 Mg\n0.500000 0.748256 0.084131 Mg\n0.000000 0.235829 0.912918 Mg\n0.000000 0.764171 0.912918 Mg\n0.000000 0.500000 0.171107 Mg\n0.000000 0.500000 0.662888 Mg\n0.500000 0.751744 0.584131 Mg\n0.500000 0.248256 0.584131 Mg\n0.000000 0.735829 0.412918 Mg\n0.000000 0.264171 0.412918 Mg\n0.000000 0.000000 0.671107 Mg\n0.000000 0.000000 0.162888 Mg\n0.500000 0.500000 0.336341 V\n0.500000 0.000000 0.836341 V\n",
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"elements": [
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"formula_full": "Na2 Mg12 V2",
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{
"id": "mp-1047504",
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"structure_string": "Zn2 Te1 W1 O6\n1.0\n5.451876 0.000000 0.000000\n-1.903310 5.402502 0.000000\n-0.214757 -2.615980 6.650524\nZn Te W O\n2 1 1 6\ndirect\n0.435206 0.639839 0.997666 Zn\n0.748089 0.492754 0.320852 Zn\n0.499794 0.101082 0.611863 Te\n0.010196 0.010659 0.950239 W\n0.770737 0.939947 0.118376 O\n0.160995 0.964519 0.683471 O\n0.200681 0.828214 0.003330 O\n0.210720 0.355545 0.088226 O\n0.581033 0.461319 0.764835 O\n0.723884 0.029744 0.777858 O\n",
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{
"id": "mp-1218537",
"created_at": "2022-09-04T14:47:33.485959Z",
"structure_string": "Sr5 Ag5 Ge5\n1.0\n2.365738 5.587069 0.000000\n-2.365738 5.587069 0.000000\n0.000000 3.522676 14.535226\nSr Ag Ge\n5 5 5\ndirect\n0.236468 0.236468 0.186785 Sr\n0.762155 0.762155 0.810923 Sr\n0.616539 0.616539 0.580981 Sr\n0.382564 0.382564 0.421338 Sr\n0.000381 0.000381 0.997934 Sr\n0.912257 0.912257 0.591106 Ag\n0.089227 0.089227 0.409466 Ag\n0.526957 0.526957 0.203470 Ag\n0.468283 0.468283 0.804785 Ag\n0.706375 0.706375 0.031844 Ag\n0.299324 0.299324 0.966064 Ge\n0.922573 0.922573 0.259450 Ge\n0.075861 0.075861 0.739632 Ge\n0.698616 0.698616 0.343345 Ge\n0.302418 0.302418 0.652877 Ge\n",
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{
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{
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"structure_string": "Y4 Sb4 O12\n1.0\n5.737096 0.000000 0.000000\n0.000000 6.044614 0.000000\n0.000000 0.000000 8.559337\nY Sb O\n4 4 12\ndirect\n0.518896 0.441974 0.250000 Y\n0.018896 0.058026 0.750000 Y\n0.981104 0.941974 0.250000 Y\n0.481104 0.558026 0.750000 Y\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.178975 0.816112 0.919044 O\n0.678975 0.683888 0.080956 O\n0.321025 0.316112 0.580956 O\n0.821025 0.183888 0.419044 O\n0.821025 0.183888 0.080956 O\n0.321025 0.316112 0.919044 O\n0.678975 0.683888 0.419044 O\n0.178975 0.816112 0.580956 O\n0.663301 0.905754 0.750000 O\n0.163301 0.594246 0.250000 O\n0.836699 0.405754 0.750000 O\n0.336699 0.094246 0.250000 O\n",
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{
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"structure_string": "Mg15 Ni1\n1.0\n3.156654 -5.467486 0.000000\n3.156654 5.467486 0.000000\n0.000000 0.000000 10.054229\nMg Ni\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.995344 0.497672 0.500000 Mg\n0.003214 0.501607 0.000000 Mg\n0.502328 0.497672 0.500000 Mg\n0.498393 0.501607 0.000000 Mg\n0.502328 0.004656 0.500000 Mg\n0.498393 0.996786 0.000000 Mg\n0.160429 0.320857 0.262103 Mg\n0.160429 0.320857 0.737897 Mg\n0.160429 0.839571 0.262103 Mg\n0.160429 0.839571 0.737897 Mg\n0.679143 0.839571 0.262103 Mg\n0.679143 0.839571 0.737897 Mg\n0.666667 0.333333 0.245985 Mg\n0.666667 0.333333 0.754015 Mg\n0.000000 0.000000 0.500000 Ni\n",
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{
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"structure_string": "Ca2 Ni4 O8\n1.0\n3.040243 5.310727 0.000000\n-3.040243 5.310727 0.000000\n0.000000 3.452094 4.989668\nCa Ni O\n2 4 8\ndirect\n0.875963 0.875963 0.875685 Ca\n0.124037 0.124037 0.124315 Ca\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.271379 0.686428 0.260534 O\n0.281022 0.281022 0.691972 O\n0.256175 0.256175 0.293348 O\n0.313572 0.728621 0.739466 O\n0.743825 0.743825 0.706652 O\n0.718978 0.718978 0.308028 O\n0.686428 0.271379 0.260534 O\n0.728621 0.313572 0.739466 O\n",
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{
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"structure_string": "Mg4 Cr4 As8 O28\n1.0\n8.663075 0.000000 0.000000\n0.000000 7.365130 0.000000\n0.000000 3.924981 8.958603\nMg Cr As O\n4 4 8 28\ndirect\n0.071590 0.731071 0.895165 Mg\n0.571590 0.268929 0.604835 Mg\n0.928410 0.268929 0.104835 Mg\n0.428410 0.731071 0.395165 Mg\n0.943469 0.200955 0.664863 Cr\n0.443469 0.799045 0.835137 Cr\n0.056531 0.799045 0.335137 Cr\n0.556531 0.200955 0.164863 Cr\n0.775256 0.561030 0.751250 As\n0.275256 0.438970 0.748750 As\n0.224744 0.438970 0.248750 As\n0.724744 0.561030 0.251250 As\n0.726506 0.968171 0.962763 As\n0.226506 0.031829 0.537237 As\n0.273494 0.031829 0.037237 As\n0.773494 0.968171 0.462763 As\n0.736442 0.132150 0.047255 O\n0.236442 0.867850 0.452745 O\n0.263558 0.867850 0.952745 O\n0.763558 0.132150 0.547255 O\n0.599094 0.643890 0.768540 O\n0.099094 0.356110 0.731460 O\n0.400906 0.356110 0.231460 O\n0.900906 0.643890 0.268540 O\n0.902113 0.526230 0.892997 O\n0.402113 0.473770 0.607003 O\n0.097887 0.473770 0.107003 O\n0.597887 0.526230 0.392997 O\n0.863289 0.744104 0.588035 O\n0.363289 0.255896 0.911965 O\n0.136711 0.255896 0.411965 O\n0.636711 0.744104 0.088035 O\n0.913659 0.025981 0.328417 O\n0.413659 0.974019 0.171583 O\n0.086341 0.974019 0.671583 O\n0.586341 0.025981 0.828417 O\n0.738284 0.363399 0.200551 O\n0.238284 0.636601 0.299449 O\n0.261716 0.636601 0.799449 O\n0.761716 0.363399 0.700551 O\n0.598916 0.930817 0.401411 O\n0.098916 0.069183 0.098589 O\n0.401084 0.069183 0.598589 O\n0.901084 0.930817 0.901411 O\n",
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],
"chemical_system": "As-Cr-Mg-O",
"density": 3.9292800491128563,
"density_atomic": 0.07697680725928134,
"volume": 571.600740100776,
"volume_molar": 7.823318444106931,
"formula_full": "Mg4 Cr4 As8 O28",
"formula_reduced": "MgCrAs2O7",
"formula_anonymous": "ABC2D7",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -284.36035813,
"band_gap": 1.201,
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"updated_at": "2021-11-28T01:38:14.747000Z",
"spacegroup": 14
},
{
"id": "mp-1233428",
"created_at": "2022-09-04T14:47:33.506688Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.606304 -0.044949 -0.031032\n4.310699 -7.518090 -0.006937\n4.309583 -2.525274 -7.089279\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.749827 0.749799 0.750034 Mg\n0.562539 0.144044 0.145588 V\n0.988700 0.004796 0.002575 Cr\n0.513044 0.495235 0.495817 Cr\n0.114026 0.628674 0.628851 Fe\n0.385595 0.871936 0.871600 Fe\n0.947984 0.351261 0.350631 Fe\n0.249639 0.250442 0.542200 P\n0.249073 0.958191 0.250370 P\n0.250180 0.541915 0.958108 P\n0.748911 0.448905 0.052902 P\n0.751268 0.051965 0.748182 P\n0.748746 0.749182 0.449359 P\n0.075510 0.095437 0.348857 O\n0.075679 0.480042 0.094658 O\n0.073995 0.350436 0.481575 O\n0.190002 0.109861 0.750131 O\n0.421537 0.150781 0.407171 O\n0.308313 0.391568 0.550073 O\n0.190067 0.951364 0.109345 O\n0.308636 0.751550 0.391387 O\n0.575476 0.613118 0.001214 O\n0.308257 0.550272 0.750929 O\n0.774999 0.247619 0.070702 O\n0.577419 0.000408 0.809542 O\n0.424436 0.018834 0.150429 O\n0.191043 0.748692 0.952010 O\n0.723963 0.430418 0.253112 O\n0.424794 0.404214 0.018251 O\n0.724922 0.252811 0.591859 O\n0.778792 0.069081 0.904834 O\n0.724157 0.592587 0.430021 O\n0.575752 0.808847 0.613738 O\n0.773669 0.907691 0.248344 O\n0.922660 0.690929 0.499109 O\n0.922289 0.499763 0.888012 O\n0.924101 0.887331 0.688479 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-O-P-V",
"density": 3.3341310528172605,
"density_atomic": 0.08105028627017437,
"volume": 456.50671580188606,
"volume_molar": 7.43012892011966,
"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
"formula_reduced": "MgVCr2Fe3(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -296.73589559,
"energy_per_atom": -8.01988907,
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"energy_uncorrected": -267.78189559,
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"updated_at": "2021-11-28T01:38:10.577000Z",
"spacegroup": 146
},
{
"id": "mp-1187000",
"created_at": "2022-09-04T14:47:33.563868Z",
"structure_string": "Sm2 Ga1 Ag1\n1.0\n0.000000 3.696999 3.696999\n3.696999 0.000000 3.696999\n3.696999 3.696999 0.000000\nSm Ga Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Sm",
"density": 7.859259936065423,
"density_atomic": 0.03958056564075495,
"volume": 101.05969773916817,
"volume_molar": 15.214893123708114,
"formula_full": "Sm2 Ga1 Ag1",
"formula_reduced": "Sm2GaAg",
"formula_anonymous": "ABC2",
"energy": -17.00811624,
"energy_per_atom": -4.25202906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -17.00811624,
"band_gap": 0.0,
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"total_magnetization": 0.0004751,
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"updated_at": "2021-11-28T01:38:09.531000Z",
"spacegroup": 225
}
]
}