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"results": [
{
"id": "mp-24742",
"created_at": "2022-09-04T14:42:06.173523Z",
"structure_string": "K8 Mg4 H32 S8 O48\n1.0\n9.620584 0.000000 0.000000\n0.000000 10.016332 0.000000\n0.000000 1.158389 11.801627\nK Mg H S O\n8 4 32 8 48\ndirect\n0.758207 0.740888 0.666853 K\n0.258207 0.259112 0.833147 K\n0.241793 0.259112 0.333147 K\n0.741793 0.740888 0.166853 K\n0.230936 0.760435 0.665979 K\n0.730936 0.239565 0.834021 K\n0.769064 0.239565 0.334021 K\n0.269064 0.760435 0.165979 K\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.513849 0.273795 0.445708 H\n0.013849 0.726205 0.054292 H\n0.486151 0.726205 0.554292 H\n0.986151 0.273795 0.945708 H\n0.481008 0.264389 0.575589 H\n0.981008 0.735611 0.924411 H\n0.518992 0.735611 0.424411 H\n0.018992 0.264389 0.075589 H\n0.220594 0.046429 0.553550 H\n0.720594 0.953571 0.946450 H\n0.779406 0.953571 0.446450 H\n0.279406 0.046429 0.053550 H\n0.221353 0.966161 0.441480 H\n0.721353 0.033839 0.058520 H\n0.778647 0.033839 0.558520 H\n0.278647 0.966161 0.941480 H\n0.135096 0.271150 0.589472 H\n0.635096 0.728850 0.910528 H\n0.864904 0.728850 0.410528 H\n0.364904 0.271150 0.089472 H\n0.754368 0.610887 0.420033 H\n0.254368 0.389113 0.079967 H\n0.136441 0.727632 0.419293 H\n0.636441 0.272368 0.080707 H\n0.863559 0.272368 0.580707 H\n0.363559 0.727632 0.919293 H\n0.236450 0.603267 0.420219 H\n0.736450 0.396733 0.079781 H\n0.763550 0.396733 0.579781 H\n0.263550 0.603267 0.920219 H\n0.245632 0.389113 0.579967 H\n0.745632 0.610887 0.920033 H\n0.506835 0.478423 0.709169 S\n0.494994 0.954186 0.795658 S\n0.005006 0.954186 0.295658 S\n0.505006 0.045814 0.204342 S\n0.993165 0.478423 0.209169 S\n0.493165 0.521577 0.290831 S\n0.994994 0.045814 0.704342 S\n0.006835 0.521577 0.790831 S\n0.846453 0.452626 0.178000 O\n0.346453 0.547374 0.322000 O\n0.153547 0.547374 0.822000 O\n0.653547 0.452626 0.678000 O\n0.011078 0.941880 0.171883 O\n0.511078 0.058120 0.328117 O\n0.988922 0.058120 0.828117 O\n0.488922 0.941880 0.671883 O\n0.505739 0.904707 0.179664 O\n0.005739 0.095293 0.320336 O\n0.494261 0.095293 0.820336 O\n0.994261 0.904707 0.679664 O\n0.511644 0.561719 0.166777 O\n0.011644 0.438281 0.333223 O\n0.488356 0.438281 0.833223 O\n0.988356 0.561719 0.666777 O\n0.025329 0.623249 0.182476 O\n0.525329 0.376751 0.317524 O\n0.410426 0.393610 0.646638 O\n0.474671 0.623249 0.682476 O\n0.341250 0.640129 0.963376 O\n0.841250 0.359871 0.536624 O\n0.658750 0.359871 0.036624 O\n0.158750 0.640129 0.463376 O\n0.342050 0.359023 0.046184 O\n0.842049 0.640977 0.453816 O\n0.910426 0.606390 0.853362 O\n0.157950 0.359023 0.546184 O\n0.218926 0.012159 0.994700 O\n0.718926 0.987841 0.505300 O\n0.781074 0.987841 0.005300 O\n0.281074 0.012159 0.494700 O\n0.990212 0.208919 0.014543 O\n0.490212 0.791081 0.485457 O\n0.009788 0.791081 0.985457 O\n0.509788 0.208919 0.514543 O\n0.589574 0.606390 0.353362 O\n0.089574 0.393610 0.146638 O\n0.125309 0.114569 0.658045 O\n0.625309 0.885431 0.841955 O\n0.874691 0.885431 0.341955 O\n0.374691 0.114569 0.158045 O\n0.129433 0.882397 0.349668 O\n0.629433 0.117603 0.150332 O\n0.870567 0.117603 0.650332 O\n0.370567 0.882397 0.849668 O\n0.657950 0.640977 0.953816 O\n0.974671 0.376751 0.817524 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
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"Mg",
"H",
"S",
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],
"chemical_system": "H-K-Mg-O-S",
"density": 2.141675460063239,
"density_atomic": 0.08793220599683019,
"volume": 1137.2397504004941,
"volume_molar": 6.848617854779042,
"formula_full": "K8 Mg4 H32 S8 O48",
"formula_reduced": "K2MgH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -578.61352944,
"energy_per_atom": -5.7861352944,
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"energy_uncorrected": -545.63752944,
"band_gap": 5.18,
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"updated_at": "2021-11-28T01:35:44.899000Z",
"spacegroup": 14
},
{
"id": "mp-1234017",
"created_at": "2022-09-04T14:42:06.159375Z",
"structure_string": "K8 Mg1 Mn4 O16\n1.0\n6.323619 -0.125429 -0.187431\n-0.174300 8.033055 -0.111039\n-5.009226 -0.034287 10.577058\nK Mg Mn O\n8 1 4 16\ndirect\n0.253123 0.636904 0.949157 K\n0.478261 0.517364 0.715766 K\n0.195079 0.804604 0.416755 K\n0.390523 0.036661 0.763262 K\n0.484310 0.004230 0.216273 K\n0.784321 0.223686 0.575590 K\n0.532302 0.508846 0.292996 K\n0.824594 0.287957 0.089994 K\n0.894776 0.937573 0.834374 Mg\n0.155833 0.221962 0.932268 Mn\n0.141844 0.271446 0.418500 Mn\n0.850952 0.746872 0.578805 Mn\n0.871403 0.763266 0.074654 Mn\n0.232620 0.011863 0.938318 O\n0.258752 0.329509 0.843225 O\n0.228207 0.241222 0.574025 O\n0.152819 0.753414 0.661610 O\n0.213867 0.464944 0.397749 O\n0.279982 0.138214 0.369462 O\n0.844247 0.181588 0.852130 O\n0.792023 0.754773 0.910413 O\n0.250240 0.308930 0.079560 O\n0.164225 0.731842 0.156085 O\n0.745661 0.893859 0.650120 O\n0.739154 0.555852 0.585271 O\n0.845752 0.243884 0.338643 O\n0.762461 0.800613 0.424901 O\n0.715418 0.611628 0.104950 O\n0.813085 0.949827 0.110701 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"K",
"Mg",
"Mn",
"O"
],
"chemical_system": "K-Mg-Mn-O",
"density": 2.5494506786302944,
"density_atomic": 0.05477642245322365,
"volume": 529.4248638593468,
"volume_molar": 10.99403811036146,
"formula_full": "K8 Mg1 Mn4 O16",
"formula_reduced": "K8MgMn4O16",
"formula_anonymous": "AB4C8D16",
"energy": -177.56709490999998,
"energy_per_atom": -6.12300327275862,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.938000Z",
"spacegroup": 1
},
{
"id": "mp-1098289",
"created_at": "2022-09-04T14:42:06.162171Z",
"structure_string": "Rb1 Mg6 C1\n1.0\n2.908264 -11.239399 0.000000\n2.908264 11.239399 0.000000\n0.000000 0.000000 3.417175\nRb Mg C\n1 6 1\ndirect\n0.786210 0.213790 0.500000 Rb\n0.297713 0.210974 0.500000 Mg\n0.789026 0.702287 0.500000 Mg\n0.198078 0.328719 0.000000 Mg\n0.671281 0.801922 0.000000 Mg\n0.639908 0.360092 0.000000 Mg\n0.156287 0.843713 0.000000 Mg\n0.461502 0.538498 0.500000 C\n",
"nsites": 8,
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"elements": [
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"Mg",
"C"
],
"chemical_system": "C-Mg-Rb",
"density": 1.8085571890246122,
"density_atomic": 0.035810951014304794,
"volume": 223.39535179628086,
"volume_molar": 16.816478170586528,
"formula_full": "Rb1 Mg6 C1",
"formula_reduced": "RbMg6C",
"formula_anonymous": "ABC6",
"energy": -16.75421941,
"energy_per_atom": -2.09427742625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:33.124000Z",
"spacegroup": 38
},
{
"id": "mp-1219566",
"created_at": "2022-09-04T14:42:06.184043Z",
"structure_string": "Rb4 Ti4 Nb4 O20\n1.0\n3.856568 0.000000 0.000000\n0.000000 6.525682 0.000000\n0.000000 0.000000 19.384314\nRb Ti Nb O\n4 4 4 20\ndirect\n0.250000 0.796621 0.193917 Rb\n0.250000 0.296621 0.306083 Rb\n0.750000 0.203379 0.806083 Rb\n0.750000 0.703379 0.693917 Rb\n0.250000 0.314148 0.967804 Ti\n0.250000 0.814148 0.532196 Ti\n0.750000 0.685852 0.032196 Ti\n0.750000 0.185852 0.467804 Ti\n0.250000 0.766353 0.894123 Nb\n0.250000 0.266353 0.605877 Nb\n0.750000 0.233647 0.105877 Nb\n0.750000 0.733647 0.394123 Nb\n0.250000 0.240413 0.077009 O\n0.250000 0.740413 0.422991 O\n0.750000 0.759587 0.922991 O\n0.750000 0.259587 0.577009 O\n0.250000 0.830950 0.803183 O\n0.250000 0.330950 0.696817 O\n0.750000 0.169050 0.196817 O\n0.750000 0.669050 0.303183 O\n0.250000 0.460929 0.884782 O\n0.250000 0.960929 0.615218 O\n0.750000 0.539071 0.115218 O\n0.750000 0.039071 0.384782 O\n0.250000 0.063161 0.930002 O\n0.250000 0.563161 0.569998 O\n0.750000 0.936839 0.069998 O\n0.750000 0.436839 0.430002 O\n0.250000 0.646946 0.009628 O\n0.250000 0.146946 0.490372 O\n0.750000 0.353054 0.990372 O\n0.750000 0.853054 0.509628 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Rb-Ti",
"density": 4.16956825695869,
"density_atomic": 0.06559528785211684,
"volume": 487.83992033304753,
"volume_molar": 9.180752089352495,
"formula_full": "Rb4 Ti4 Nb4 O20",
"formula_reduced": "RbTiNbO5",
"formula_anonymous": "ABCD5",
"energy": -274.23490471,
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"updated_at": "2021-11-28T01:35:46.283000Z",
"spacegroup": 62
},
{
"id": "mp-760082",
"created_at": "2022-09-04T14:42:06.187227Z",
"structure_string": "Co6 O5 F7\n1.0\n4.668676 0.000000 0.000000\n0.310537 5.575355 0.000000\n0.378176 0.554045 7.605183\nCo O F\n6 5 7\ndirect\n0.508576 0.489008 0.999411 Co\n0.489189 0.174627 0.331182 Co\n0.530546 0.853897 0.678523 Co\n0.997124 0.325195 0.666640 Co\n0.026974 0.655136 0.328805 Co\n0.959190 0.012612 0.000198 Co\n0.797982 0.032627 0.768173 O\n0.698063 0.530731 0.775463 O\n0.686653 0.201142 0.103864 O\n0.299598 0.140539 0.559852 O\n0.321864 0.455107 0.224149 O\n0.807473 0.369204 0.434525 F\n0.802473 0.703207 0.100235 F\n0.693375 0.872663 0.425469 F\n0.292851 0.792522 0.908289 F\n0.190625 0.964525 0.223647 F\n0.194284 0.288565 0.900008 F\n0.203160 0.638692 0.571568 F\n",
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"elements": [
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],
"chemical_system": "Co-F-O",
"density": 4.752676285011658,
"density_atomic": 0.09092777737489008,
"volume": 197.95930924152054,
"volume_molar": 6.62299347224892,
"formula_full": "Co6 O5 F7",
"formula_reduced": "Co6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -111.36161152,
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"updated_at": "2021-11-28T01:35:31.664000Z",
"spacegroup": 1
},
{
"id": "mp-1272187",
"created_at": "2022-09-04T14:42:06.212081Z",
"structure_string": "Ca4 Mn2 Ga2 O10\n1.0\n5.111072 -0.014229 -1.663972\n-0.603539 5.284557 -1.806881\n-0.076127 -0.104865 8.440725\nCa Mn Ga O\n4 2 2 10\ndirect\n0.610301 0.138482 0.218664 Ca\n0.392483 0.861439 0.780748 Ca\n0.106712 0.582353 0.217788 Ca\n0.888218 0.418107 0.782579 Ca\n0.986695 0.000556 0.999814 Mn\n0.484764 0.499794 0.999935 Mn\n0.280992 0.185122 0.504664 Ga\n0.775977 0.815472 0.495191 Ga\n0.631439 0.127311 0.499294 O\n0.132131 0.872702 0.500505 O\n0.316428 0.429141 0.724017 O\n0.591545 0.570662 0.276746 O\n0.795604 0.769616 0.702756 O\n0.088164 0.229632 0.297487 O\n0.251044 0.775147 0.033097 O\n0.227887 0.236689 0.973106 O\n0.723927 0.232559 0.966040 O\n0.747690 0.755220 0.027574 O\n",
"nsites": 18,
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"Ga",
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],
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"density": 4.182312586678261,
"density_atomic": 0.07958816636728741,
"volume": 226.16427569059334,
"volume_molar": 7.566628350512219,
"formula_full": "Ca4 Mn2 Ga2 O10",
"formula_reduced": "Ca2MnGaO5",
"formula_anonymous": "ABC2D5",
"energy": -130.57931073999998,
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"updated_at": "2021-11-28T01:35:47.407000Z",
"spacegroup": 5
},
{
"id": "mp-1175550",
"created_at": "2022-09-04T14:42:06.224045Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.713410 0.000000 0.000000\n-2.834199 -5.194671 0.000000\n-2.853417 1.254072 -9.621015\nLi Mn Co O\n9 2 5 16\ndirect\n0.500321 0.252836 0.246392 Li\n0.002077 0.752010 0.754705 Li\n0.993408 0.744987 0.246908 Li\n0.495047 0.246154 0.750134 Li\n0.504953 0.753846 0.249866 Li\n0.006592 0.255013 0.753092 Li\n0.997923 0.247990 0.245295 Li\n0.499679 0.747164 0.753608 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.250411 0.888800 0.115330 O\n0.749662 0.392161 0.616437 O\n0.780504 0.393188 0.111247 O\n0.265136 0.892146 0.616642 O\n0.214781 0.341819 0.106208 O\n0.741043 0.879938 0.611717 O\n0.744256 0.891900 0.111447 O\n0.239312 0.377242 0.619431 O\n0.760688 0.622758 0.380569 O\n0.255744 0.108100 0.888553 O\n0.258957 0.120062 0.388283 O\n0.785219 0.658181 0.893792 O\n0.734864 0.107854 0.383358 O\n0.219496 0.606812 0.888753 O\n0.250338 0.607839 0.383563 O\n0.749589 0.111200 0.884670 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.20449601628209,
"density_atomic": 0.11206645881376219,
"volume": 285.54484846513486,
"volume_molar": 5.373722721093475,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.26478981,
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"updated_at": "2021-11-28T01:35:40.880000Z",
"spacegroup": 2
},
{
"id": "mp-1186572",
"created_at": "2022-09-04T14:42:06.234104Z",
"structure_string": "Pm2 Eu6\n1.0\n3.819655 -6.615836 0.000000\n3.819655 6.615836 0.000000\n0.000000 0.000000 6.175876\nPm Eu\n2 6\ndirect\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n0.169554 0.339109 0.250000 Eu\n0.660891 0.830446 0.250000 Eu\n0.169554 0.830446 0.250000 Eu\n0.830446 0.660891 0.750000 Eu\n0.339109 0.169554 0.750000 Eu\n0.830446 0.169554 0.750000 Eu\n",
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"density": 6.393491362130671,
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"formula_full": "Pm2 Eu6",
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"updated_at": "2021-11-28T01:35:36.463000Z",
"spacegroup": 194
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{
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}