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{
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"results": [
{
"id": "mp-5598",
"created_at": "2022-09-04T14:44:27.250660Z",
"structure_string": "Sm2 S1 O2\n1.0\n1.960061 -3.394925 0.000000\n1.960061 3.394925 0.000000\n0.000000 0.000000 6.763043\nSm S O\n2 1 2\ndirect\n0.333333 0.666667 0.281144 Sm\n0.666667 0.333333 0.718856 Sm\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.629451 O\n0.666667 0.333333 0.370549 O\n",
"nsites": 5,
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"S",
"O"
],
"chemical_system": "O-S-Sm",
"density": 6.729963740943687,
"density_atomic": 0.055551793927889524,
"volume": 90.00609424945632,
"volume_molar": 10.840587376561052,
"formula_full": "Sm2 S1 O2",
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"spacegroup": 164
},
{
"id": "mp-1227562",
"created_at": "2022-09-04T14:44:31.302130Z",
"structure_string": "Ca4 Cd3 Au1\n1.0\n3.892062 0.000000 0.000000\n0.000000 3.892062 0.000000\n0.000000 0.000000 14.440835\nCa Cd Au\n4 3 1\ndirect\n0.500000 0.500000 0.117829 Ca\n0.500000 0.500000 0.373794 Ca\n0.500000 0.500000 0.626206 Ca\n0.500000 0.500000 0.882171 Ca\n0.000000 0.000000 0.249367 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.750633 Cd\n0.000000 0.000000 0.000000 Au\n",
"nsites": 8,
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"elements": [
"Ca",
"Cd",
"Au"
],
"chemical_system": "Au-Ca-Cd",
"density": 5.272016688822778,
"density_atomic": 0.036571113302945255,
"volume": 218.75188577744828,
"volume_molar": 16.466933095840442,
"formula_full": "Ca4 Cd3 Au1",
"formula_reduced": "Ca4Cd3Au",
"formula_anonymous": "AB3C4",
"energy": -17.61086846,
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"updated_at": "2021-11-28T01:36:40.615000Z",
"spacegroup": 123
},
{
"id": "mp-780319",
"created_at": "2022-09-04T14:44:27.251162Z",
"structure_string": "Li6 Mn2 P4 H4 O18\n1.0\n3.519714 7.243608 0.000000\n-3.519714 7.243608 0.000000\n0.000000 0.235376 6.818973\nLi Mn P H O\n6 2 4 4 18\ndirect\n0.376370 0.376370 0.698799 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.623630 0.623630 0.301201 Li\n0.765862 0.234138 0.000000 Li\n0.234138 0.765862 0.000000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.880686 0.880686 0.677948 P\n0.393176 0.393176 0.235794 P\n0.606824 0.606824 0.764206 P\n0.119314 0.119314 0.322052 P\n0.949998 0.949998 0.354518 H\n0.813048 0.813048 0.216113 H\n0.186952 0.186952 0.783887 H\n0.050002 0.050002 0.645482 H\n0.975570 0.975570 0.776521 O\n0.497943 0.497943 0.241641 O\n0.887499 0.887499 0.444898 O\n0.644062 0.009885 0.730755 O\n0.009885 0.644062 0.730755 O\n0.338036 0.338036 0.431606 O\n0.186131 0.549103 0.111027 O\n0.549103 0.186131 0.111027 O\n0.240465 0.240465 0.869329 O\n0.759535 0.759535 0.130671 O\n0.813869 0.450897 0.888973 O\n0.450897 0.813869 0.888973 O\n0.661964 0.661964 0.568394 O\n0.355938 0.990115 0.269245 O\n0.990115 0.355938 0.269245 O\n0.112501 0.112501 0.555102 O\n0.502057 0.502057 0.758359 O\n0.024430 0.024430 0.223479 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.709918980302505,
"density_atomic": 0.09778396317854902,
"volume": 347.7052769677331,
"volume_molar": 6.158618002630808,
"formula_full": "Li6 Mn2 P4 H4 O18",
"formula_reduced": "Li3MnP2H2O9",
"formula_anonymous": "AB2C2D3E9",
"energy": -234.44531262,
"energy_per_atom": -6.895450371176471,
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"energy_uncorrected": -218.74331262,
"band_gap": 0.8976,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.598000Z",
"spacegroup": 12
},
{
"id": "mp-1227401",
"created_at": "2022-09-04T14:44:27.270524Z",
"structure_string": "Ca1 Dy2 Te4\n1.0\n4.411803 0.000000 0.000000\n0.000000 7.537070 0.000000\n0.000000 2.384908 7.375537\nCa Dy Te\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.500000 0.760330 0.245311 Te\n0.000000 0.254345 0.238432 Te\n0.500000 0.239670 0.754689 Te\n0.000000 0.745655 0.761568 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ca",
"Dy",
"Te"
],
"chemical_system": "Ca-Dy-Te",
"density": 5.927642840319854,
"density_atomic": 0.02854208752272926,
"volume": 245.25185813495972,
"volume_molar": 21.099160162003983,
"formula_full": "Ca1 Dy2 Te4",
"formula_reduced": "Ca(DyTe2)2",
"formula_anonymous": "AB2C4",
"energy": -35.745487960000006,
"energy_per_atom": -5.106498280000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -34.05748796,
"band_gap": 0.5862999999999996,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:36:34.843000Z",
"spacegroup": 10
},
{
"id": "mp-1076776",
"created_at": "2022-09-04T14:44:27.270581Z",
"structure_string": "Sr8 Ca24 Ti8 Mn24 O80\n1.0\n0.002194 0.008380 11.006738\n11.275250 0.017589 0.002109\n-5.614427 15.352403 -5.492833\nSr Ca Ti Mn O\n8 24 8 24 80\ndirect\n0.309774 0.561019 0.609390 Sr\n0.808856 0.062503 0.609864 Sr\n0.193584 0.437385 0.889054 Sr\n0.058563 0.297299 0.608431 Sr\n0.059289 0.798598 0.609829 Sr\n0.558457 0.299895 0.610035 Sr\n0.441062 0.198140 0.886225 Sr\n0.944120 0.201538 0.387196 Sr\n0.299330 0.070517 0.112323 Ca\n0.303931 0.061470 0.604804 Ca\n0.303455 0.564782 0.113701 Ca\n0.804738 0.067280 0.108827 Ca\n0.803296 0.568346 0.113535 Ca\n0.806212 0.563872 0.605465 Ca\n0.200043 0.434776 0.393212 Ca\n0.191572 0.932697 0.389822 Ca\n0.195666 0.935666 0.892522 Ca\n0.699189 0.435976 0.392386 Ca\n0.697424 0.436382 0.891916 Ca\n0.699185 0.931888 0.390325 Ca\n0.689383 0.932581 0.887535 Ca\n0.056005 0.290315 0.111502 Ca\n0.050957 0.799763 0.114037 Ca\n0.552870 0.293620 0.112342 Ca\n0.556341 0.794632 0.113900 Ca\n0.558105 0.790790 0.606669 Ca\n0.451290 0.209409 0.390763 Ca\n0.448539 0.704747 0.390378 Ca\n0.442923 0.707295 0.890678 Ca\n0.950747 0.211077 0.892429 Ca\n0.945712 0.707170 0.391558 Ca\n0.941715 0.700863 0.889370 Ca\n0.001061 0.997313 0.995507 Ti\n0.005181 0.502790 0.006494 Ti\n0.504329 0.000008 0.003967 Ti\n0.504139 0.996944 0.496689 Ti\n0.503865 0.502404 0.001715 Ti\n0.253917 0.752744 0.005514 Ti\n0.751576 0.250743 0.998940 Ti\n0.754312 0.750490 0.000927 Ti\n0.005414 0.996748 0.497624 Mn\n0.004269 0.500620 0.496912 Mn\n0.505888 0.501500 0.497497 Mn\n0.255574 0.251754 0.002737 Mn\n0.255125 0.245273 0.496453 Mn\n0.257277 0.749778 0.497331 Mn\n0.753185 0.250858 0.496806 Mn\n0.754463 0.747535 0.497008 Mn\n0.110220 0.095917 0.248293 Mn\n0.109381 0.091928 0.753365 Mn\n0.109583 0.591668 0.252085 Mn\n0.109531 0.602491 0.751312 Mn\n0.603038 0.093274 0.249777 Mn\n0.608453 0.092150 0.747675 Mn\n0.610379 0.591657 0.250011 Mn\n0.614686 0.601271 0.752692 Mn\n0.355652 0.402866 0.250182 Mn\n0.366787 0.407337 0.750990 Mn\n0.359476 0.908113 0.251399 Mn\n0.365466 0.903314 0.749243 Mn\n0.856254 0.404213 0.248084 Mn\n0.858617 0.407817 0.751603 Mn\n0.857113 0.904311 0.247786 Mn\n0.855057 0.902805 0.750326 Mn\n0.127093 0.115578 0.488588 O\n0.120335 0.114673 0.990231 O\n0.124785 0.622298 0.482743 O\n0.124016 0.625848 0.988336 O\n0.620006 0.118043 0.481848 O\n0.629565 0.120512 0.988500 O\n0.622214 0.619344 0.483026 O\n0.627849 0.621153 0.985543 O\n0.133155 0.387741 0.016770 O\n0.135824 0.373001 0.503784 O\n0.143141 0.882226 0.018648 O\n0.139868 0.879511 0.508888 O\n0.642416 0.380696 0.017935 O\n0.634392 0.382204 0.507092 O\n0.641906 0.879127 0.017490 O\n0.634238 0.876133 0.510792 O\n0.370847 0.110602 0.480804 O\n0.377085 0.110364 0.990858 O\n0.373964 0.618210 0.483377 O\n0.379564 0.620471 0.988030 O\n0.871191 0.116175 0.488105 O\n0.875046 0.115605 0.987289 O\n0.868272 0.618666 0.483787 O\n0.874859 0.616007 0.985677 O\n0.393616 0.393161 0.019092 O\n0.382227 0.376432 0.501791 O\n0.391844 0.883033 0.016475 O\n0.388535 0.883613 0.512801 O\n0.889084 0.387402 0.017333 O\n0.879006 0.382580 0.508883 O\n0.892288 0.886150 0.018508 O\n0.883074 0.876860 0.506369 O\n0.083112 0.093021 0.132609 O\n0.075211 0.080634 0.632960 O\n0.081012 0.601143 0.129720 O\n0.073239 0.585179 0.631215 O\n0.586850 0.095892 0.127729 O\n0.578060 0.088402 0.624863 O\n0.588560 0.598152 0.128727 O\n0.576694 0.589397 0.627166 O\n0.444189 0.408571 0.364777 O\n0.459021 0.410477 0.876090 O\n0.453883 0.900028 0.370027 O\n0.461282 0.907793 0.875283 O\n0.942879 0.413963 0.363302 O\n0.948245 0.409390 0.871794 O\n0.951223 0.905925 0.368284 O\n0.955090 0.899361 0.874606 O\n0.327703 0.289734 0.132990 O\n0.326407 0.285645 0.626786 O\n0.333565 0.778439 0.128150 O\n0.327220 0.787792 0.626561 O\n0.834844 0.286542 0.130658 O\n0.820263 0.296955 0.631569 O\n0.834745 0.778153 0.127190 O\n0.823072 0.783271 0.627409 O\n0.191071 0.205929 0.363786 O\n0.194416 0.208963 0.873157 O\n0.205995 0.718428 0.369015 O\n0.202257 0.717647 0.873282 O\n0.693568 0.217429 0.369067 O\n0.705184 0.219097 0.875217 O\n0.697753 0.715405 0.368824 O\n0.712720 0.723769 0.875810 O\n0.413524 0.081569 0.248019 O\n0.419051 0.072668 0.742810 O\n0.421311 0.564299 0.248157 O\n0.433415 0.581893 0.758786 O\n0.926026 0.070903 0.240522 O\n0.929426 0.077984 0.759820 O\n0.920151 0.569475 0.249136 O\n0.926092 0.576167 0.751472 O\n0.172623 0.415915 0.249043 O\n0.182878 0.440920 0.751131 O\n0.170154 0.929904 0.248986 O\n0.183779 0.932806 0.760295 O\n0.673279 0.416822 0.247833 O\n0.680335 0.432605 0.759137 O\n0.669935 0.922333 0.249023 O\n0.667784 0.918867 0.750848 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.044232505958648,
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"volume": 1906.8959196518797,
"volume_molar": 7.974719196398103,
"formula_full": "Sr8 Ca24 Ti8 Mn24 O80",
"formula_reduced": "SrCa3TiMn3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -1147.33796999,
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"spacegroup": 1
},
{
"id": "mp-1024974",
"created_at": "2022-09-04T14:44:27.291654Z",
"structure_string": "Y1 Si2 Ru3\n1.0\n2.786945 -4.827130 0.000000\n2.786945 4.827130 0.000000\n0.000000 0.000000 3.635548\nY Si Ru\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.000000 Si\n0.666667 0.333333 0.000000 Si\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.6100555204187925,
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"volume": 97.81766052438587,
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"formula_full": "Y1 Si2 Ru3",
"formula_reduced": "YSi2Ru3",
"formula_anonymous": "AB2C3",
"energy": -49.150484250000005,
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"spacegroup": 191
},
{
"id": "mp-1516618",
"created_at": "2022-09-04T14:44:27.298239Z",
"structure_string": "Na4 Ca4 Ce4 Bi4 O24\n1.0\n8.427395 0.000000 0.000000\n0.000000 8.412125 0.000000\n0.000000 0.000000 8.409472\nNa Ca Ce Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 -0.000000 -0.000000 Na\n0.000000 -0.000000 0.500000 Na\n0.500000 -0.000000 0.500000 Ca\n-0.000000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.250000 Ce\n0.750000 0.250000 0.750000 Ce\n0.250000 0.750000 0.750000 Ce\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.994079 0.190940 0.283412 O\n0.005921 0.809060 0.283412 O\n0.005921 0.190940 0.716588 O\n0.994079 0.809060 0.716588 O\n0.292550 0.994436 0.196306 O\n0.292550 0.005564 0.803694 O\n0.707450 0.005564 0.196306 O\n0.707450 0.994436 0.803694 O\n0.185948 0.290025 0.993156 O\n0.814052 0.290025 0.006844 O\n0.185948 0.709975 0.006844 O\n0.814052 0.709975 0.993156 O\n0.505921 0.309060 0.216588 O\n0.494079 0.690940 0.216588 O\n0.494079 0.309060 0.783412 O\n0.505921 0.690940 0.783412 O\n0.207450 0.505564 0.303694 O\n0.207450 0.494436 0.696306 O\n0.792550 0.494436 0.303694 O\n0.792550 0.505564 0.696306 O\n0.314052 0.209975 0.506844 O\n0.685948 0.209975 0.493156 O\n0.314052 0.790025 0.493156 O\n0.685948 0.790025 0.506844 O\n",
"nsites": 40,
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],
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"density": 5.6616400553933275,
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"volume": 596.1668132479069,
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"formula_full": "Na4 Ca4 Ce4 Bi4 O24",
"formula_reduced": "NaCaCeBiO6",
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{
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{
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{
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{
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{
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]
}