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{
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"results": [
{
"id": "mp-1225299",
"created_at": "2022-09-04T14:40:59.459585Z",
"structure_string": "Eu2 Se1 S1\n1.0\n7.034289 -2.118504 0.000000\n7.034289 2.118504 0.000000\n6.396263 0.000000 3.613462\nEu Se S\n2 1 1\ndirect\n0.246603 0.246603 0.246603 Eu\n0.753397 0.753397 0.753397 Eu\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 S\n",
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"elements": [
"Eu",
"Se",
"S"
],
"chemical_system": "Eu-S-Se",
"density": 6.398011600533224,
"density_atomic": 0.03714129210376984,
"volume": 107.69684557080878,
"volume_molar": 16.214139085884828,
"formula_full": "Eu2 Se1 S1",
"formula_reduced": "Eu2SeS",
"formula_anonymous": "ABC2",
"energy": -37.49549893,
"energy_per_atom": -9.3738747325,
"energy_above_hull": null,
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"energy_uncorrected": -36.52049893,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:25.355000Z",
"spacegroup": 166
},
{
"id": "mp-1045474",
"created_at": "2022-09-04T14:40:59.463732Z",
"structure_string": "Mg2 Mn4 S8\n1.0\n3.470741 6.020240 0.000000\n-3.470741 6.020240 0.000000\n0.000000 4.162241 5.905846\nMg Mn S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.260344 0.260344 0.712237 S\n0.728233 0.251666 0.270771 S\n0.254574 0.254574 0.271310 S\n0.748334 0.271767 0.729229 S\n0.745426 0.745426 0.728690 S\n0.271767 0.748334 0.729229 S\n0.251666 0.728233 0.270771 S\n0.739656 0.739656 0.287763 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"S"
],
"chemical_system": "Mg-Mn-S",
"density": 3.531529195842473,
"density_atomic": 0.05672570612297704,
"volume": 246.80168757439634,
"volume_molar": 10.61624644556113,
"formula_full": "Mg2 Mn4 S8",
"formula_reduced": "Mg(MnS2)2",
"formula_anonymous": "AB2C4",
"energy": -87.24000881,
"energy_per_atom": -6.231429200714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.21600881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.4592485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.069000Z",
"spacegroup": 12
},
{
"id": "mp-1023145",
"created_at": "2022-09-04T14:40:59.103123Z",
"structure_string": "Mg12 Mn2 Zn2\n1.0\n4.920771 0.000000 0.000000\n0.000000 6.167400 0.000000\n0.000000 0.000000 10.666043\nMg Mn Zn\n12 2 2\ndirect\n0.000000 0.249227 0.583388 Mg\n0.000000 0.750773 0.583388 Mg\n0.500000 0.251892 0.413724 Mg\n0.500000 0.748108 0.413724 Mg\n0.500000 0.000000 0.670464 Mg\n0.500000 0.000000 0.169258 Mg\n0.000000 0.749227 0.083388 Mg\n0.000000 0.250773 0.083388 Mg\n0.500000 0.751892 0.913724 Mg\n0.500000 0.248108 0.913724 Mg\n0.500000 0.500000 0.170464 Mg\n0.500000 0.500000 0.669258 Mg\n0.000000 0.000000 0.832642 Mn\n0.000000 0.500000 0.332642 Mn\n0.000000 0.000000 0.333417 Zn\n0.000000 0.500000 0.833417 Zn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Zn"
],
"chemical_system": "Mg-Mn-Zn",
"density": 2.7309332886069613,
"density_atomic": 0.049428949595091455,
"volume": 323.69694543516823,
"volume_molar": 12.183428556203891,
"formula_full": "Mg12 Mn2 Zn2",
"formula_reduced": "Mg6MnZn",
"formula_anonymous": "ABC6",
"energy": -38.61735943,
"energy_per_atom": -2.413584964375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -38.61735943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4112694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.582000Z",
"spacegroup": 38
},
{
"id": "mp-1187351",
"created_at": "2022-09-04T14:40:59.479397Z",
"structure_string": "Tb1 Ho1 Ir2\n1.0\n0.000000 3.429478 3.429478\n3.429478 0.000000 3.429478\n3.429478 3.429478 0.000000\nTb Ho Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Ho",
"Ir"
],
"chemical_system": "Ho-Ir-Tb",
"density": 14.57961131466857,
"density_atomic": 0.049584499287340864,
"volume": 80.67037194063624,
"volume_molar": 12.145208374701646,
"formula_full": "Tb1 Ho1 Ir2",
"formula_reduced": "TbHoIr2",
"formula_anonymous": "ABC2",
"energy": -30.22310324,
"energy_per_atom": -7.55577581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.22310324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.302000Z",
"spacegroup": 225
},
{
"id": "mp-1016637",
"created_at": "2022-09-04T14:40:59.038515Z",
"structure_string": "Mg12 Cr2 Ga2\n1.0\n4.987199 0.000000 0.000000\n0.000000 6.153210 0.000000\n0.000000 0.000000 10.729453\nMg Cr Ga\n12 2 2\ndirect\n0.500000 0.249007 0.416496 Mg\n0.500000 0.750993 0.416496 Mg\n0.000000 0.752410 0.085724 Mg\n0.000000 0.247590 0.085724 Mg\n0.000000 0.000000 0.330155 Mg\n0.000000 0.500000 0.331665 Mg\n0.500000 0.749007 0.916496 Mg\n0.500000 0.250993 0.916496 Mg\n0.000000 0.252410 0.585724 Mg\n0.000000 0.747590 0.585724 Mg\n0.000000 0.500000 0.830155 Mg\n0.000000 0.000000 0.831665 Mg\n0.500000 0.000000 0.167085 Cr\n0.500000 0.500000 0.667085 Cr\n0.500000 0.500000 0.166650 Ga\n0.500000 0.000000 0.666650 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"Ga"
],
"chemical_system": "Cr-Ga-Mg",
"density": 2.69865005097441,
"density_atomic": 0.04859414731595896,
"volume": 329.25775805814766,
"volume_molar": 12.392728533426183,
"formula_full": "Mg12 Cr2 Ga2",
"formula_reduced": "Mg6CrGa",
"formula_anonymous": "ABC6",
"energy": -42.98972193,
"energy_per_atom": -2.686857620625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -42.98972193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.135093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.731000Z",
"spacegroup": 38
},
{
"id": "mp-1099974",
"created_at": "2022-09-04T14:40:59.540940Z",
"structure_string": "Sr24 Ca8 Mn4 Fe28 O80\n1.0\n0.003857 -0.012578 11.137402\n11.462354 0.009337 0.003957\n-5.720334 15.575472 -5.588400\nSr Ca Mn Fe O\n24 8 4 28 80\ndirect\n0.306244 0.061609 0.609110 Sr\n0.306695 0.559268 0.608567 Sr\n0.807554 0.065460 0.609968 Sr\n0.808850 0.561912 0.610074 Sr\n0.195248 0.434223 0.388952 Sr\n0.197586 0.438387 0.891490 Sr\n0.195489 0.935738 0.388054 Sr\n0.695769 0.435102 0.388587 Sr\n0.699311 0.440805 0.892170 Sr\n0.695946 0.934870 0.389224 Sr\n0.699611 0.937754 0.894637 Sr\n0.055860 0.293781 0.109933 Sr\n0.058657 0.297773 0.610623 Sr\n0.056502 0.795507 0.609068 Sr\n0.557293 0.299190 0.609394 Sr\n0.554597 0.794039 0.109898 Sr\n0.556124 0.795399 0.607292 Sr\n0.445043 0.203083 0.387142 Sr\n0.447344 0.203669 0.892597 Sr\n0.444233 0.703042 0.386834 Sr\n0.448592 0.702250 0.893855 Sr\n0.944983 0.203654 0.387235 Sr\n0.948427 0.206166 0.892981 Sr\n0.945230 0.702333 0.387081 Sr\n0.302380 0.066217 0.104653 Ca\n0.301958 0.567080 0.104716 Ca\n0.801327 0.066491 0.105104 Ca\n0.801668 0.567988 0.105038 Ca\n0.200636 0.935078 0.898745 Ca\n0.054179 0.786821 0.104667 Ca\n0.553761 0.288084 0.105466 Ca\n0.953616 0.711791 0.897509 Ca\n0.111363 0.601707 0.753602 Mn\n0.614624 0.601125 0.751926 Mn\n0.365263 0.407299 0.752172 Mn\n0.358612 0.903156 0.753358 Mn\n0.008111 0.000581 0.004459 Fe\n0.003403 0.999356 0.498463 Fe\n0.006526 0.502742 0.003209 Fe\n0.003018 0.499987 0.499972 Fe\n0.505711 0.002874 0.004077 Fe\n0.503456 0.000750 0.499232 Fe\n0.506724 0.500496 0.004596 Fe\n0.503725 0.499847 0.499578 Fe\n0.257755 0.252147 0.004617 Fe\n0.253541 0.249270 0.500287 Fe\n0.254497 0.751490 0.002528 Fe\n0.252094 0.749705 0.499062 Fe\n0.756467 0.253669 0.005346 Fe\n0.754171 0.250130 0.499744 Fe\n0.757903 0.751626 0.003506 Fe\n0.753772 0.748780 0.499394 Fe\n0.102816 0.083597 0.243847 Fe\n0.111196 0.083994 0.754098 Fe\n0.104097 0.590817 0.246108 Fe\n0.603829 0.090490 0.246167 Fe\n0.611477 0.089121 0.751624 Fe\n0.603127 0.584178 0.244934 Fe\n0.356671 0.409419 0.245906 Fe\n0.350833 0.908078 0.244435 Fe\n0.851044 0.408117 0.244294 Fe\n0.862559 0.417854 0.753719 Fe\n0.857018 0.909625 0.246014 Fe\n0.862276 0.906200 0.752205 Fe\n0.122590 0.120917 0.490364 O\n0.126849 0.116545 0.988339 O\n0.122506 0.621454 0.490685 O\n0.121803 0.625100 0.991257 O\n0.624013 0.122162 0.491220 O\n0.626096 0.125479 0.994491 O\n0.623360 0.622509 0.491547 O\n0.628636 0.623333 0.995430 O\n0.138322 0.382464 0.014770 O\n0.129585 0.375758 0.504335 O\n0.136404 0.880453 0.015132 O\n0.130677 0.877750 0.506491 O\n0.637247 0.380371 0.017100 O\n0.631985 0.376854 0.507073 O\n0.638305 0.883796 0.014572 O\n0.631754 0.877645 0.507394 O\n0.373500 0.118905 0.490659 O\n0.374219 0.119803 0.992931 O\n0.372702 0.620445 0.490902 O\n0.374230 0.619176 0.995228 O\n0.873881 0.118983 0.491415 O\n0.874828 0.117751 0.992177 O\n0.872849 0.619209 0.489817 O\n0.878948 0.622499 0.992670 O\n0.388906 0.383452 0.018807 O\n0.379821 0.378059 0.503807 O\n0.382129 0.887753 0.014187 O\n0.381912 0.880144 0.506770 O\n0.883811 0.387592 0.014891 O\n0.880561 0.378146 0.505274 O\n0.888406 0.882286 0.014771 O\n0.881681 0.879923 0.507401 O\n0.091245 0.098380 0.138081 O\n0.086601 0.091507 0.643457 O\n0.089980 0.605163 0.139591 O\n0.071461 0.584783 0.635199 O\n0.588286 0.105226 0.139748 O\n0.582426 0.096225 0.640771 O\n0.591987 0.600237 0.140341 O\n0.573872 0.586195 0.634752 O\n0.442265 0.407392 0.357436 O\n0.443952 0.413824 0.869508 O\n0.438006 0.907586 0.356750 O\n0.442590 0.913719 0.867561 O\n0.937019 0.407056 0.355772 O\n0.945315 0.403166 0.862545 O\n0.941081 0.906759 0.357844 O\n0.946293 0.894296 0.861361 O\n0.334493 0.281898 0.140588 O\n0.325592 0.298691 0.634105 O\n0.333801 0.782343 0.140305 O\n0.320232 0.800851 0.637079 O\n0.836379 0.281472 0.140192 O\n0.837145 0.300598 0.641752 O\n0.838635 0.783851 0.141152 O\n0.831890 0.793338 0.639851 O\n0.187399 0.197814 0.354876 O\n0.195345 0.208772 0.860840 O\n0.186096 0.704009 0.358050 O\n0.194214 0.711820 0.868680 O\n0.686408 0.203296 0.357981 O\n0.692586 0.208079 0.861413 O\n0.687392 0.699227 0.356754 O\n0.695377 0.704111 0.867987 O\n0.426479 0.056201 0.238703 O\n0.442043 0.052580 0.751396 O\n0.426174 0.558632 0.239109 O\n0.443004 0.567147 0.752140 O\n0.926348 0.058962 0.239140 O\n0.937244 0.058267 0.752377 O\n0.926777 0.556350 0.238653 O\n0.932577 0.575610 0.759971 O\n0.185519 0.442449 0.247974 O\n0.191536 0.450169 0.752131 O\n0.174303 0.928826 0.240068 O\n0.181942 0.931120 0.759869 O\n0.674716 0.429106 0.240523 O\n0.692078 0.442925 0.750840 O\n0.685666 0.942264 0.247908 O\n0.689326 0.938206 0.751822 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.582693192213389,
"density_atomic": 0.07242852661540246,
"volume": 1988.1669105964852,
"volume_molar": 8.314597909712756,
"formula_full": "Sr24 Ca8 Mn4 Fe28 O80",
"formula_reduced": "Sr6Ca2MnFe7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1070.81511129,
"energy_per_atom": -7.436216050625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -946.01511129,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 155.7043326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.871000Z",
"spacegroup": 1
},
{
"id": "mp-758489",
"created_at": "2022-09-04T14:40:59.481830Z",
"structure_string": "Li12 Mn12 Si12 O48\n1.0\n5.556312 0.000000 0.000000\n0.000000 8.155258 0.000000\n0.000000 0.000000 19.072086\nLi Mn Si O\n12 12 12 48\ndirect\n0.036685 0.562593 0.083187 Li\n0.483011 0.073411 0.083945 Li\n0.998025 0.930150 0.250229 Li\n0.498025 0.430150 0.249771 Li\n0.983011 0.573411 0.416055 Li\n0.536685 0.062593 0.416813 Li\n0.036685 0.937407 0.583187 Li\n0.483011 0.426589 0.583945 Li\n0.998025 0.569850 0.750229 Li\n0.498025 0.069850 0.749771 Li\n0.983011 0.926589 0.916055 Li\n0.536685 0.437407 0.916813 Li\n0.985167 0.248078 0.999126 Mn\n0.485167 0.751922 0.000874 Mn\n0.509819 0.750710 0.166965 Mn\n0.022365 0.248470 0.166875 Mn\n0.522365 0.748470 0.333125 Mn\n0.009819 0.250710 0.333035 Mn\n0.985167 0.251922 0.499126 Mn\n0.485167 0.748078 0.500874 Mn\n0.509819 0.749290 0.666965 Mn\n0.022365 0.251530 0.666875 Mn\n0.522365 0.751530 0.833125 Mn\n0.009819 0.249290 0.833035 Mn\n0.985046 0.903183 0.082877 Si\n0.511069 0.404503 0.083324 Si\n0.022119 0.596126 0.249649 Si\n0.522119 0.096126 0.250351 Si\n0.011069 0.904503 0.416676 Si\n0.485046 0.403183 0.417123 Si\n0.985046 0.596817 0.582877 Si\n0.511069 0.095497 0.583324 Si\n0.022119 0.903874 0.749649 Si\n0.522119 0.403874 0.750351 Si\n0.011069 0.595497 0.916676 Si\n0.485046 0.096817 0.917123 Si\n0.480916 0.983940 0.988022 O\n0.980916 0.016060 0.011978 O\n0.496950 0.518837 0.012858 O\n0.748734 0.280150 0.080394 O\n0.273153 0.279542 0.086604 O\n0.211207 0.772589 0.083013 O\n0.732076 0.787780 0.082963 O\n0.007407 0.017034 0.153419 O\n0.520040 0.518286 0.153924 O\n0.023108 0.480590 0.179515 O\n0.509346 0.983519 0.179539 O\n0.296057 0.226414 0.251267 O\n0.773699 0.213664 0.249827 O\n0.796057 0.726414 0.248733 O\n0.273699 0.713664 0.250173 O\n0.009346 0.483519 0.320461 O\n0.523108 0.980590 0.320485 O\n0.020040 0.018286 0.346076 O\n0.507407 0.517034 0.346581 O\n0.232076 0.287780 0.417037 O\n0.711207 0.272589 0.416987 O\n0.773153 0.779542 0.413396 O\n0.248734 0.780150 0.419606 O\n0.996950 0.018837 0.487142 O\n0.480916 0.516060 0.488022 O\n0.980916 0.483940 0.511978 O\n0.496950 0.981163 0.512858 O\n0.748734 0.219850 0.580394 O\n0.273153 0.220458 0.586604 O\n0.211207 0.727411 0.583013 O\n0.732076 0.712220 0.582963 O\n0.007407 0.482966 0.653419 O\n0.520040 0.981714 0.653924 O\n0.023108 0.019410 0.679515 O\n0.509346 0.516481 0.679539 O\n0.773699 0.286336 0.749827 O\n0.296057 0.273586 0.751267 O\n0.273699 0.786336 0.750173 O\n0.796057 0.773586 0.748733 O\n0.009346 0.016481 0.820461 O\n0.523108 0.519410 0.820485 O\n0.020040 0.481714 0.846076 O\n0.507407 0.982966 0.846581 O\n0.232076 0.212220 0.917037 O\n0.711207 0.227411 0.916987 O\n0.773153 0.720458 0.913396 O\n0.248734 0.719850 0.919606 O\n0.996950 0.481163 0.987142 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.5499461960688605,
"density_atomic": 0.09719787278476004,
"volume": 864.2164441809741,
"volume_molar": 6.195753659481558,
"formula_full": "Li12 Mn12 Si12 O48",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -655.24354619,
"energy_per_atom": -7.800518407023809,
"energy_above_hull": null,
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"energy_uncorrected": -602.25154619,
"band_gap": 0.0,
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"total_magnetization": 48.0582951,
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"updated_at": "2021-11-28T01:35:22.053000Z",
"spacegroup": 33
},
{
"id": "mp-1043583",
"created_at": "2022-09-04T14:40:58.845096Z",
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"formula_full": "Mg2 W8 O12",
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{
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},
{
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"created_at": "2022-09-04T14:40:59.720723Z",
"structure_string": "Y1 Mo6 Se8\n1.0\n4.829051 -4.765288 0.000000\n4.829051 4.765288 0.000000\n0.126684 0.000000 6.783189\nY Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.765962 0.577314 0.440899 Mo\n0.440899 0.765962 0.577314 Mo\n0.577314 0.440899 0.765962 Mo\n0.234038 0.422686 0.559101 Mo\n0.559101 0.234038 0.422686 Mo\n0.422686 0.559101 0.234038 Mo\n0.763092 0.763092 0.763092 Se\n0.236908 0.236908 0.236908 Se\n0.244402 0.628188 0.877621 Se\n0.877621 0.244402 0.628188 Se\n0.628188 0.877621 0.244402 Se\n0.755598 0.371812 0.122379 Se\n0.122379 0.755598 0.371812 Se\n0.371812 0.122379 0.755598 Se\n",
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"density": 6.894692738707176,
"density_atomic": 0.04804812006772572,
"volume": 312.1870320598789,
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"formula_full": "Y1 Mo6 Se8",
"formula_reduced": "Y(Mo3Se4)2",
"formula_anonymous": "AB6C8",
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},
{
"id": "mp-1219670",
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"formula_full": "Pu1 Ga1",
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{
"id": "mp-1007786",
"created_at": "2022-09-04T14:41:00.891386Z",
"structure_string": "Hf2 Ir2\n1.0\n4.482867 0.000000 0.000000\n0.000000 3.169103 0.000000\n0.000000 1.673703 5.086373\nHf Ir\n2 2\ndirect\n0.750000 0.649113 0.213328 Hf\n0.250000 0.350887 0.786672 Hf\n0.750000 0.902957 0.684062 Ir\n0.250000 0.097043 0.315938 Ir\n",
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"density": 17.03764111781878,
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"formula_full": "Hf2 Ir2",
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]
}