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{
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{
"id": "mp-1099338",
"created_at": "2022-09-04T14:48:12.040604Z",
"structure_string": "Cs1 Na1 Mg6\n1.0\n3.399543 -6.097966 0.000000\n3.399543 6.097966 0.000000\n0.000000 0.000000 5.798415\nCs Na Mg\n1 1 6\ndirect\n0.332865 0.667135 0.500000 Cs\n0.833136 0.166864 0.500000 Na\n0.328983 0.164688 0.500000 Mg\n0.835312 0.671017 0.500000 Mg\n0.164040 0.316776 0.000000 Mg\n0.683224 0.835960 0.000000 Mg\n0.664510 0.335490 0.000000 Mg\n0.157935 0.842065 0.000000 Mg\n",
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{
"id": "mp-1044098",
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"structure_string": "Si2 Bi13 Sb2 O28\n1.0\n5.968034 -0.067694 1.382307\n1.761293 10.046719 0.505881\n-0.075195 0.077810 12.693678\nSi Bi Sb O\n2 13 2 28\ndirect\n0.284739 0.328817 0.991792 Si\n0.719739 0.671565 0.008099 Si\n0.037547 0.641561 0.569097 Bi\n0.685788 0.352802 0.156887 Bi\n0.340508 0.371291 0.659633 Bi\n0.960582 0.354471 0.432447 Bi\n0.317262 0.647339 0.842812 Bi\n0.291149 0.934326 0.445144 Bi\n0.211035 0.641552 0.131294 Bi\n0.000720 0.999962 0.999907 Bi\n0.410092 0.004419 0.153325 Bi\n0.790339 0.358345 0.869985 Bi\n0.659673 0.626044 0.341675 Bi\n0.590998 0.995748 0.847274 Bi\n0.707197 0.061316 0.555090 Bi\n0.849688 0.998444 0.287477 Sb\n0.150336 0.999754 0.712592 Sb\n0.695826 0.408957 0.315680 O\n0.209759 0.444401 0.517329 O\n0.009142 0.326316 0.010258 O\n0.435001 0.178158 0.987857 O\n0.788551 0.551603 0.483995 O\n0.300069 0.589295 0.685713 O\n0.067970 0.092201 0.578261 O\n0.931655 0.903473 0.420825 O\n0.571294 0.822749 0.011296 O\n0.087922 0.884910 0.166861 O\n0.333555 0.410697 0.091558 O\n0.039645 0.580187 0.276398 O\n0.392712 0.892503 0.607896 O\n0.745044 0.110354 0.159386 O\n0.637180 0.591337 0.124792 O\n0.996060 0.673665 0.990052 O\n0.255448 0.889750 0.841596 O\n0.913240 0.114613 0.832594 O\n0.606307 0.104096 0.392825 O\n0.109748 0.100151 0.279310 O\n0.890840 0.897346 0.722766 O\n0.366766 0.409352 0.875124 O\n0.387638 0.112625 0.730022 O\n0.694058 0.281026 0.548423 O\n0.672138 0.589739 0.908016 O\n0.612942 0.885967 0.268383 O\n0.959375 0.416048 0.723203 O\n0.303753 0.714655 0.452562 O\n",
"nsites": 45,
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"elements": [
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"Bi",
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"O"
],
"chemical_system": "Bi-O-Sb-Si",
"density": 7.533623425275825,
"density_atomic": 0.05893005714604081,
"volume": 763.6171111879416,
"volume_molar": 10.219132734040791,
"formula_full": "Si2 Bi13 Sb2 O28",
"formula_reduced": "Si2Bi13(SbO14)2",
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"energy": -287.9348316,
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"updated_at": "2021-11-28T01:38:44.566000Z",
"spacegroup": 2
},
{
"id": "mp-961707",
"created_at": "2022-09-04T14:48:12.191946Z",
"structure_string": "La1 Ni1 Sb1\n1.0\n0.000000 3.443833 3.443833\n3.443833 0.000000 3.443833\n3.443833 3.443833 0.000000\nLa Ni Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
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"elements": [
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"Sb"
],
"chemical_system": "La-Ni-Sb",
"density": 6.49190020158571,
"density_atomic": 0.03672527100374444,
"volume": 81.687620486017,
"volume_molar": 16.397811630541803,
"formula_full": "La1 Ni1 Sb1",
"formula_reduced": "LaNiSb",
"formula_anonymous": "ABC",
"energy": -15.83922646,
"energy_per_atom": -5.279742153333333,
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"energy_uncorrected": -15.64722646,
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"updated_at": "2021-11-28T01:38:40.779000Z",
"spacegroup": 216
},
{
"id": "mp-775001",
"created_at": "2022-09-04T14:48:12.197406Z",
"structure_string": "V3 Fe1 O8\n1.0\n5.479575 0.000000 0.000000\n0.024987 5.564457 0.000000\n0.022717 0.035480 7.360503\nV Fe O\n3 1 8\ndirect\n0.996131 0.071711 0.877960 V\n0.496534 0.427795 0.373958 V\n0.997379 0.574595 0.624217 V\n0.496936 0.927828 0.124961 Fe\n0.687311 0.031542 0.926498 O\n0.561591 0.127164 0.324574 O\n0.061090 0.370975 0.827097 O\n0.188261 0.467882 0.423707 O\n0.665081 0.522550 0.559651 O\n0.567738 0.606261 0.185134 O\n0.066973 0.897590 0.688380 O\n0.166577 0.974108 0.063865 O\n",
"nsites": 12,
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"elements": [
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],
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"volume": 224.42806257041528,
"volume_molar": 11.262811527442734,
"formula_full": "V3 Fe1 O8",
"formula_reduced": "V3FeO8",
"formula_anonymous": "AB3C8",
"energy": -101.69729441,
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"updated_at": "2021-11-28T01:38:28.138000Z",
"spacegroup": 1
},
{
"id": "mp-555094",
"created_at": "2022-09-04T14:48:11.739831Z",
"structure_string": "Pr2 P2 H10 C2 O14\n1.0\n-6.761789 0.000000 0.000000\n-0.062893 -7.146207 0.000000\n0.791966 2.745476 7.304600\nPr P H C O\n2 2 10 2 14\ndirect\n0.132151 0.223290 0.935125 Pr\n0.867849 0.776710 0.064875 Pr\n0.675861 0.253565 0.018482 P\n0.324139 0.746435 0.981518 P\n0.550905 0.159353 0.435540 H\n0.449095 0.840647 0.564460 H\n0.713787 0.666788 0.636535 H\n0.286213 0.333212 0.363465 H\n0.831933 0.481500 0.670424 H\n0.628457 0.290750 0.197888 H\n0.168067 0.518500 0.329576 H\n0.466097 0.256496 0.623557 H\n0.371543 0.709250 0.802112 H\n0.533903 0.743504 0.376443 H\n0.065432 0.910642 0.501097 C\n0.934568 0.089358 0.498903 C\n0.818917 0.424775 0.025407 O\n0.826270 0.070772 0.352543 O\n0.173730 0.929228 0.647457 O\n0.432358 0.222148 0.491518 O\n0.793116 0.621640 0.728469 O\n0.206884 0.378360 0.271531 O\n0.197998 0.937482 0.036729 O\n0.481043 0.234622 0.896216 O\n0.802002 0.062518 0.963271 O\n0.945408 0.240961 0.645595 O\n0.518957 0.765378 0.103784 O\n0.181083 0.575225 0.974593 O\n0.567642 0.777852 0.508482 O\n0.054592 0.759039 0.354405 O\n",
"nsites": 30,
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"elements": [
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"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-P-Pr",
"density": 2.831440804008615,
"density_atomic": 0.0849938709574449,
"volume": 352.96662761742584,
"volume_molar": 7.085382383648806,
"formula_full": "Pr2 P2 H10 C2 O14",
"formula_reduced": "PrPH5CO7",
"formula_anonymous": "ABCD5E7",
"energy": -201.87895103,
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"updated_at": "2021-11-28T01:38:32.980000Z",
"spacegroup": 2
},
{
"id": "mp-771269",
"created_at": "2022-09-04T14:48:11.773667Z",
"structure_string": "Na6 Cr2 Si2 B2 O14\n1.0\n0.089609 -0.000010 5.322406\n8.956828 0.000013 0.180144\n0.000010 6.483333 -0.000013\nNa Cr Si B O\n6 2 2 2 14\ndirect\n0.762868 0.079662 0.250005 Na\n0.237639 0.920125 0.750002 Na\n0.257010 0.260866 0.008462 Na\n0.257011 0.260865 0.491544 Na\n0.742799 0.739057 0.508481 Na\n0.742795 0.739059 0.991527 Na\n0.212102 0.666831 0.249991 Cr\n0.787690 0.333140 0.750016 Cr\n0.717271 0.428357 0.250006 Si\n0.281926 0.571810 0.749993 Si\n0.729181 0.066617 0.749998 B\n0.272171 0.933177 0.250003 B\n0.313072 0.079654 0.250005 O\n0.686092 0.920510 0.750005 O\n0.965135 0.131615 0.749992 O\n0.036305 0.867444 0.249998 O\n0.537107 0.181437 0.750002 O\n0.464336 0.819186 0.249999 O\n0.416440 0.476618 0.249995 O\n0.582607 0.523849 0.749995 O\n0.106381 0.425609 0.749996 O\n0.891799 0.574609 0.249997 O\n0.784128 0.319419 0.049915 O\n0.784124 0.319421 0.450082 O\n0.216003 0.680531 0.549726 O\n0.216006 0.680531 0.950267 O\n",
"nsites": 26,
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"elements": [
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"Cr",
"Si",
"B",
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],
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"density": 2.9221820280849986,
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"volume": 308.9679835725265,
"volume_molar": 7.15634110541201,
"formula_full": "Na6 Cr2 Si2 B2 O14",
"formula_reduced": "Na3CrSiBO7",
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"energy": -185.78912441,
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"spacegroup": 11
},
{
"id": "mp-1098011",
"created_at": "2022-09-04T14:48:11.789185Z",
"structure_string": "Li8 B16 O24\n1.0\n-6.650029 6.650029 6.096709\n6.650029 -6.650029 6.096709\n6.650029 6.650029 -6.096709\nLi B O\n8 16 24\ndirect\n0.636158 0.156963 0.989334 Li\n0.136158 0.146825 0.479195 Li\n0.406963 0.917630 0.020805 Li\n0.396825 0.417630 0.510666 Li\n0.167630 0.646825 0.010666 Li\n0.667630 0.656963 0.520805 Li\n0.896825 0.386158 0.979195 Li\n0.906963 0.886158 0.489334 Li\n0.177651 0.908296 0.100864 B\n0.677651 0.576787 0.269355 B\n0.158296 0.557433 0.230645 B\n0.826787 0.057433 0.399136 B\n0.807433 0.076787 0.899136 B\n0.307433 0.408296 0.730645 B\n0.326787 0.927651 0.769355 B\n0.658296 0.427651 0.600864 B\n0.776561 0.210078 0.286087 B\n0.276561 0.990473 0.566483 B\n0.460078 0.673991 0.933517 B\n0.240473 0.173991 0.213913 B\n0.923991 0.490473 0.713913 B\n0.423991 0.710078 0.433517 B\n0.740473 0.526561 0.066483 B\n0.960078 0.026561 0.786087 B\n0.254881 0.855512 0.073342 O\n0.754881 0.681539 0.399369 O\n0.105512 0.532170 0.100631 O\n0.931539 0.032170 0.426658 O\n0.782170 0.181539 0.926658 O\n0.282170 0.355512 0.600631 O\n0.431539 0.004881 0.899369 O\n0.605512 0.504881 0.573342 O\n0.540706 0.732040 0.518354 O\n0.040706 0.522352 0.808666 O\n0.982040 0.963686 0.691334 O\n0.772352 0.463686 0.981646 O\n0.213686 0.022352 0.481646 O\n0.713686 0.232040 0.191334 O\n0.272352 0.290706 0.308666 O\n0.482040 0.790706 0.018354 O\n0.204990 0.051017 0.115414 O\n0.704990 0.589576 0.153972 O\n0.301017 0.685603 0.346028 O\n0.839576 0.185603 0.384586 O\n0.935603 0.089576 0.884586 O\n0.435603 0.551017 0.846028 O\n0.339576 0.954990 0.653972 O\n0.801017 0.454990 0.615414 O\n",
"nsites": 48,
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"volume": 1078.4562610331543,
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"formula_full": "Li8 B16 O24",
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"energy": -335.22298588,
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},
{
"id": "mp-558477",
"created_at": "2022-09-04T14:48:11.795557Z",
"structure_string": "Ba12 V8 P12 O60\n1.0\n5.196958 0.000000 0.000000\n0.000000 12.649110 0.000000\n0.000000 0.000000 21.187419\nBa V P O\n12 8 12 60\ndirect\n0.191879 0.623619 0.436822 Ba\n0.308121 0.376381 0.936822 Ba\n0.723654 0.139030 0.420419 Ba\n0.202919 0.781916 0.756841 Ba\n0.691879 0.876381 0.563178 Ba\n0.297081 0.218084 0.256841 Ba\n0.808121 0.123619 0.063178 Ba\n0.223654 0.360970 0.579581 Ba\n0.276346 0.639030 0.079581 Ba\n0.797081 0.281916 0.743159 Ba\n0.702919 0.718084 0.243159 Ba\n0.776346 0.860970 0.920419 Ba\n0.673052 0.607940 0.680324 V\n0.714199 0.442092 0.346785 V\n0.785801 0.557908 0.846785 V\n0.326948 0.107940 0.819676 V\n0.285801 0.942092 0.153215 V\n0.826948 0.392060 0.180324 V\n0.214199 0.057908 0.653215 V\n0.173052 0.892060 0.319676 V\n0.218798 0.324734 0.410996 P\n0.186995 0.680501 0.594198 P\n0.698535 0.964120 0.738731 P\n0.198535 0.535880 0.261269 P\n0.301465 0.464120 0.761269 P\n0.781202 0.824734 0.089004 P\n0.686995 0.819499 0.405802 P\n0.801465 0.035880 0.238731 P\n0.813005 0.180501 0.905802 P\n0.281202 0.675266 0.910996 P\n0.718798 0.175266 0.589004 P\n0.313005 0.319499 0.094198 P\n0.013449 0.831072 0.136429 O\n0.293120 0.429896 0.066339 O\n0.788838 0.716359 0.055788 O\n0.967212 0.176983 0.632479 O\n0.941787 0.694199 0.638187 O\n0.210313 0.135015 0.746771 O\n0.667059 0.068439 0.777815 O\n0.750988 0.513685 0.158064 O\n0.441787 0.805801 0.361813 O\n0.288838 0.783641 0.944212 O\n0.711162 0.283641 0.555788 O\n0.710313 0.364985 0.253229 O\n0.037783 0.049413 0.193996 O\n0.486551 0.168928 0.636429 O\n0.711991 0.506682 0.414716 O\n0.332941 0.568439 0.722185 O\n0.286829 0.367923 0.717031 O\n0.793120 0.070104 0.933661 O\n0.931640 0.794125 0.362377 O\n0.032788 0.676983 0.867521 O\n0.513449 0.668928 0.863571 O\n0.786829 0.132077 0.282969 O\n0.288009 0.006682 0.085284 O\n0.211162 0.216359 0.444212 O\n0.532788 0.823017 0.132479 O\n0.221154 0.417076 0.457087 O\n0.537783 0.450587 0.806004 O\n0.431640 0.705875 0.637623 O\n0.249012 0.013685 0.341936 O\n0.823511 0.267077 0.956094 O\n0.676489 0.732923 0.456094 O\n0.323511 0.232923 0.043906 O\n0.778846 0.917076 0.042913 O\n0.789687 0.635015 0.753229 O\n0.832941 0.931561 0.277815 O\n0.706880 0.929896 0.433661 O\n0.250988 0.986315 0.841936 O\n0.788009 0.493318 0.914716 O\n0.206880 0.570104 0.566339 O\n0.289687 0.864985 0.246771 O\n0.462217 0.950587 0.693996 O\n0.986551 0.331072 0.363571 O\n0.058213 0.194199 0.861813 O\n0.568360 0.205875 0.862377 O\n0.213171 0.632077 0.217031 O\n0.442892 0.534148 0.303114 O\n0.942892 0.965852 0.696886 O\n0.211991 0.993318 0.585284 O\n0.176489 0.767077 0.543906 O\n0.713171 0.867923 0.782969 O\n0.167059 0.431561 0.222185 O\n0.557108 0.034148 0.196886 O\n0.558213 0.305801 0.138187 O\n0.962217 0.549413 0.306004 O\n0.057108 0.465852 0.803114 O\n0.278846 0.582924 0.957087 O\n0.721154 0.082924 0.542913 O\n0.749012 0.486315 0.658064 O\n0.467212 0.323017 0.367521 O\n0.068360 0.294125 0.137623 O\n",
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"elements": [
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