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{
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"results": [
{
"id": "mp-1223559",
"created_at": "2022-09-04T14:42:21.535652Z",
"structure_string": "K1 Cr1 Cd1 C6 N6 O1\n1.0\n0.000000 5.591867 5.591867\n5.591867 0.000000 5.591867\n5.591867 5.591867 0.000000\nK Cr Cd C N O\n1 1 1 6 6 1\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cd\n0.813497 0.186503 0.186503 C\n0.186503 0.813497 0.186503 C\n0.186503 0.186503 0.813497 C\n0.186503 0.813497 0.813497 C\n0.813497 0.813497 0.186503 C\n0.813497 0.186503 0.813497 C\n0.708806 0.291194 0.291194 N\n0.291194 0.708806 0.291194 N\n0.291194 0.291194 0.708806 N\n0.291194 0.708806 0.708806 N\n0.708806 0.708806 0.291194 N\n0.708806 0.291194 0.708806 N\n0.250000 0.250000 0.250000 O\n",
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],
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"formula_full": "K1 Cr1 Cd1 C6 N6 O1",
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"spacegroup": 216
},
{
"id": "mp-1221259",
"created_at": "2022-09-04T14:42:22.297112Z",
"structure_string": "Na3 Ca1 Mg1 Cr3 Si8 O24\n1.0\n8.880720 0.000000 0.000000\n0.000000 5.330280 0.000000\n0.000000 2.450966 9.321408\nNa Ca Mg Cr Si O\n3 1 1 3 8 24\ndirect\n0.797761 0.500000 0.500000 Na\n0.303207 0.000000 0.000000 Na\n0.696831 0.500000 0.000000 Na\n0.202266 0.000000 0.500000 Ca\n0.411779 0.500000 0.500000 Mg\n0.903349 0.000000 0.000000 Cr\n0.593254 0.000000 0.500000 Cr\n0.095471 0.500000 0.000000 Cr\n0.090451 0.690564 0.288719 Si\n0.591988 0.189323 0.790449 Si\n0.090451 0.309436 0.711281 Si\n0.591988 0.810677 0.209551 Si\n0.905977 0.808328 0.710342 Si\n0.410525 0.308402 0.207626 Si\n0.905977 0.191672 0.289658 Si\n0.410525 0.691598 0.792374 Si\n0.251532 0.701896 0.360750 O\n0.756549 0.195003 0.860924 O\n0.251532 0.298104 0.639250 O\n0.756549 0.804997 0.139076 O\n0.743452 0.802614 0.639489 O\n0.243827 0.305384 0.140638 O\n0.743452 0.197386 0.360511 O\n0.243827 0.694616 0.859362 O\n0.077743 0.773475 0.112588 O\n0.584420 0.266530 0.615338 O\n0.077743 0.226525 0.887412 O\n0.584420 0.733470 0.384662 O\n0.920498 0.725988 0.886323 O\n0.417185 0.216931 0.384069 O\n0.920498 0.274012 0.113677 O\n0.417185 0.783069 0.615931 O\n0.013314 0.398886 0.351270 O\n0.511913 0.902090 0.853943 O\n0.013314 0.601114 0.648730 O\n0.511913 0.097910 0.146057 O\n0.989440 0.094519 0.648577 O\n0.489227 0.596788 0.149747 O\n0.989440 0.905481 0.351423 O\n0.489227 0.403212 0.850253 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
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"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-Mg-Na-O-Si",
"density": 3.3794860084749914,
"density_atomic": 0.09065260180270104,
"volume": 441.24491966658786,
"volume_molar": 6.643097539667712,
"formula_full": "Na3 Ca1 Mg1 Cr3 Si8 O24",
"formula_reduced": "Na3CaMgCr3(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -318.99148735,
"energy_per_atom": -7.97478718375,
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"energy_uncorrected": -296.50648735,
"band_gap": 3.1858,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.592000Z",
"spacegroup": 3
},
{
"id": "mp-1200614",
"created_at": "2022-09-04T14:42:19.133211Z",
"structure_string": "P2 H18 C4 S2 N8 O8\n1.0\n4.603745 0.000000 0.000000\n0.575489 8.351213 0.000000\n1.011647 0.364293 11.836096\nP H C S N O\n2 18 4 2 8 8\ndirect\n0.724655 0.342213 0.392454 P\n0.275345 0.657787 0.607546 P\n0.671168 0.407542 0.570150 H\n0.328832 0.592458 0.429850 H\n0.287797 0.245575 0.364627 H\n0.712203 0.754425 0.635373 H\n0.843803 0.627186 0.266701 H\n0.156197 0.372814 0.733299 H\n0.081975 0.420647 0.194211 H\n0.918025 0.579353 0.805789 H\n0.304213 0.434761 0.067374 H\n0.695787 0.565239 0.932626 H\n0.640518 0.994732 0.369635 H\n0.359482 0.005268 0.630365 H\n0.671961 0.786766 0.395823 H\n0.328039 0.213234 0.604177 H\n0.974650 0.101793 0.228841 H\n0.025350 0.898207 0.771159 H\n0.133202 0.967803 0.121181 H\n0.866798 0.032197 0.878819 H\n0.151335 0.650498 0.130058 C\n0.848665 0.349502 0.869942 C\n0.897532 0.864990 0.251123 C\n0.102468 0.135010 0.748877 C\n0.338960 0.762933 0.032013 S\n0.661040 0.237067 0.967987 S\n0.964757 0.710293 0.218864 N\n0.035243 0.289707 0.781136 N\n0.165490 0.490836 0.127664 N\n0.834510 0.509164 0.872336 N\n0.715643 0.882771 0.343920 N\n0.284357 0.117229 0.656080 N\n0.000120 0.990346 0.193706 N\n0.999880 0.009654 0.806294 N\n0.593315 0.505389 0.354276 O\n0.406685 0.494611 0.645724 O\n0.993784 0.280359 0.317975 O\n0.006216 0.719641 0.682025 O\n0.817829 0.342063 0.517968 O\n0.182171 0.657937 0.482032 O\n0.487387 0.210834 0.395529 O\n0.512613 0.789166 0.604471 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-S",
"density": 1.5775282041700665,
"density_atomic": 0.09229538603137735,
"volume": 455.0606677751085,
"volume_molar": 6.524855704003094,
"formula_full": "P2 H18 C4 S2 N8 O8",
"formula_reduced": "PH9C2S(NO)4",
"formula_anonymous": "ABC2D4E4F9",
"energy": -263.75978932,
"energy_per_atom": -6.279994983809523,
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"updated_at": "2021-11-28T01:35:46.290000Z",
"spacegroup": 2
},
{
"id": "mp-1197411",
"created_at": "2022-09-04T14:41:57.968452Z",
"structure_string": "Co1 H20 Pt1 C4 N4 O12\n1.0\n-3.579587 3.731638 7.581682\n3.579587 -3.731638 7.581682\n3.579587 3.731638 -7.581682\nCo H Pt C N O\n1 20 1 4 4 12\ndirect\n0.500000 0.500000 0.000000 Co\n0.204003 0.795460 0.167352 H\n0.628108 0.036651 0.832648 H\n0.795997 0.963349 0.591457 H\n0.371892 0.204540 0.408543 H\n0.188565 0.014502 0.390770 H\n0.623732 0.797795 0.609230 H\n0.811435 0.202205 0.825937 H\n0.376268 0.985498 0.174063 H\n0.992739 0.818891 0.121034 H\n0.697857 0.871705 0.878966 H\n0.007261 0.128295 0.826152 H\n0.302143 0.181109 0.173848 H\n0.092134 0.444737 0.644659 H\n0.800078 0.447475 0.355341 H\n0.907866 0.552525 0.352603 H\n0.199922 0.555263 0.647397 H\n0.179340 0.573770 0.385568 H\n0.188201 0.793772 0.614432 H\n0.820660 0.206228 0.394429 H\n0.811799 0.426230 0.605571 H\n0.000000 0.000000 0.000000 Pt\n0.320869 0.428550 0.112232 C\n0.316318 0.208637 0.887768 C\n0.679131 0.791363 0.107681 C\n0.683682 0.571450 0.892319 C\n0.110065 0.897858 0.193645 N\n0.704213 0.916420 0.806355 N\n0.889935 0.083580 0.787793 N\n0.295787 0.102142 0.212207 N\n0.398089 0.584407 0.194507 O\n0.389900 0.203581 0.805493 O\n0.601911 0.796419 0.186318 O\n0.610100 0.415593 0.813682 O\n0.249031 0.433446 0.193172 O\n0.240274 0.055859 0.806828 O\n0.750969 0.944141 0.184415 O\n0.759726 0.566554 0.815585 O\n0.222433 0.500000 0.722433 O\n0.777567 0.500000 0.277567 O\n0.143633 0.643633 0.500000 O\n0.856367 0.356367 0.500000 O\n",
"nsites": 42,
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"elements": [
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"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-Pt",
"density": 2.3374781929693045,
"density_atomic": 0.10367912067144466,
"volume": 405.09602828419486,
"volume_molar": 5.808441199153244,
"formula_full": "Co1 H20 Pt1 C4 N4 O12",
"formula_reduced": "CoH20PtC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -255.11521023999995,
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"updated_at": "2021-11-28T01:35:30.904000Z",
"spacegroup": 23
},
{
"id": "mp-760163",
"created_at": "2022-09-04T14:41:54.199314Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.209476 0.000000 0.000000\n-1.942904 7.161667 0.000000\n-1.796619 -2.967145 9.644068\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.352344 0.126043 0.280641 Li\n0.647656 0.873957 0.719359 Li\n0.744010 0.743791 0.248441 V\n0.255990 0.256209 0.751559 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.614223 0.288169 0.064957 P\n0.888789 0.205196 0.436370 P\n0.111211 0.794804 0.563630 P\n0.385777 0.711831 0.935043 P\n0.147392 0.793739 0.143826 H\n0.335098 0.687208 0.346585 H\n0.664902 0.312792 0.653415 H\n0.852608 0.206261 0.856174 H\n0.791254 0.157907 0.084902 O\n0.348020 0.219838 0.110598 O\n0.446624 0.715724 0.091773 O\n0.781798 0.502964 0.153546 O\n0.703898 0.998182 0.341667 O\n0.035482 0.880655 0.165374 O\n0.161815 0.266358 0.395716 O\n0.482109 0.626197 0.342262 O\n0.712849 0.338761 0.414025 O\n0.057247 0.790376 0.407331 O\n0.942753 0.209624 0.592669 O\n0.287151 0.661239 0.585975 O\n0.517891 0.373803 0.657738 O\n0.838185 0.733642 0.604284 O\n0.964518 0.119345 0.834626 O\n0.296102 0.001818 0.658333 O\n0.218202 0.497036 0.846454 O\n0.553376 0.284276 0.908227 O\n0.651980 0.780162 0.889402 O\n0.208746 0.842093 0.915098 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.1168959906611957,
"density_atomic": 0.09449536090040205,
"volume": 359.8060230262091,
"volume_molar": 6.372948579293037,
"formula_full": "Li2 V2 Fe2 P4 H4 O20",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -251.2425694,
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},
{
"id": "mp-863017",
"created_at": "2022-09-04T14:41:58.393041Z",
"structure_string": "Rb2 Zn2 H4 Se4 Br2 O12\n1.0\n6.239946 0.000000 0.000000\n0.000000 6.565930 0.000000\n0.000000 2.433050 10.676477\nRb Zn H Se Br O\n2 2 4 4 2 12\ndirect\n0.837418 0.500000 0.250000 Rb\n0.162582 0.500000 0.750000 Rb\n0.450434 0.000000 0.250000 Zn\n0.549566 0.000000 0.750000 Zn\n0.343412 0.428139 0.091380 H\n0.343412 0.571861 0.408620 H\n0.656588 0.428139 0.591380 H\n0.656588 0.571861 0.908620 H\n0.315421 0.793690 0.013394 Se\n0.315421 0.206310 0.486606 Se\n0.684579 0.793690 0.513394 Se\n0.684579 0.206310 0.986606 Se\n0.054346 0.000000 0.250000 Br\n0.945654 0.000000 0.750000 Br\n0.218924 0.532187 0.078319 O\n0.520994 0.816129 0.114391 O\n0.547717 0.257907 0.115669 O\n0.547717 0.742093 0.384331 O\n0.520994 0.183871 0.385609 O\n0.218924 0.467813 0.421681 O\n0.781076 0.532187 0.578319 O\n0.479006 0.816129 0.614391 O\n0.452283 0.257907 0.615669 O\n0.452283 0.742093 0.884331 O\n0.479006 0.183871 0.885609 O\n0.781076 0.467813 0.921681 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"H",
"Se",
"Br",
"O"
],
"chemical_system": "Br-H-O-Rb-Se-Zn",
"density": 3.6952775394286106,
"density_atomic": 0.0594385627495662,
"volume": 437.4264584684924,
"volume_molar": 10.131706557867522,
"formula_full": "Rb2 Zn2 H4 Se4 Br2 O12",
"formula_reduced": "RbZnH2Se2BrO6",
"formula_anonymous": "ABCD2E2F6",
"energy": -132.85895589,
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"updated_at": "2021-11-28T01:35:35.864000Z",
"spacegroup": 13
},
{
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{
"id": "mp-557395",
"created_at": "2022-09-04T14:41:58.109712Z",
"structure_string": "Li4 C8 S8 N4 O16 F24\n1.0\n5.529015 0.000000 0.000000\n0.000000 9.825327 0.000000\n0.000000 0.000000 16.594631\nLi C S N O F\n4 8 8 4 16 24\ndirect\n0.250000 0.345198 0.750000 Li\n0.750000 0.654802 0.250000 Li\n0.250000 0.845198 0.750000 Li\n0.750000 0.154802 0.250000 Li\n0.749669 0.093666 0.907929 C\n0.750331 0.093666 0.592071 C\n0.749669 0.593666 0.592071 C\n0.250331 0.906334 0.092071 C\n0.249669 0.906334 0.407929 C\n0.750331 0.593666 0.907929 C\n0.249669 0.406334 0.092071 C\n0.250331 0.406334 0.407929 C\n0.070276 0.418327 0.312017 S\n0.429724 0.918327 0.312017 S\n0.929724 0.081673 0.812017 S\n0.570276 0.081673 0.687983 S\n0.570276 0.581673 0.812017 S\n0.070276 0.918327 0.187983 S\n0.929724 0.581673 0.687983 S\n0.429724 0.418327 0.187983 S\n0.250000 0.986097 0.250000 N\n0.750000 0.513903 0.750000 N\n0.250000 0.486097 0.250000 N\n0.750000 0.013903 0.750000 N\n0.117848 0.482875 0.670245 O\n0.882152 0.017125 0.170245 O\n0.117848 0.982875 0.829755 O\n0.503065 0.279303 0.204477 O\n0.882152 0.517125 0.329755 O\n0.003065 0.220697 0.795523 O\n0.496935 0.220697 0.704477 O\n0.382152 0.482875 0.829755 O\n0.503065 0.779303 0.295523 O\n0.996935 0.279303 0.295523 O\n0.996935 0.779303 0.204477 O\n0.382152 0.982875 0.670245 O\n0.496935 0.720697 0.795523 O\n0.617848 0.517125 0.170245 O\n0.617848 0.017125 0.329755 O\n0.003065 0.720697 0.704477 O\n0.671835 0.469331 0.569901 F\n0.608689 0.145736 0.533595 F\n0.391311 0.354264 0.033595 F\n0.171835 0.030669 0.430099 F\n0.442628 0.823845 0.103339 F\n0.891311 0.145736 0.966405 F\n0.608689 0.645736 0.966405 F\n0.108689 0.854264 0.033595 F\n0.171835 0.530669 0.069901 F\n0.057372 0.323845 0.103339 F\n0.671835 0.969331 0.930099 F\n0.891311 0.645736 0.533595 F\n0.328165 0.030669 0.069901 F\n0.557372 0.676155 0.603339 F\n0.942628 0.176155 0.603339 F\n0.057372 0.823845 0.396661 F\n0.942628 0.676155 0.896661 F\n0.828165 0.469331 0.930099 F\n0.828165 0.969331 0.569901 F\n0.391311 0.854264 0.466405 F\n0.108689 0.354264 0.466405 F\n0.442628 0.323845 0.396661 F\n0.557372 0.176155 0.896661 F\n0.328165 0.530669 0.430099 F\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Li",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-Li-N-O-S",
"density": 2.115243723017908,
"density_atomic": 0.0709933373903729,
"volume": 901.4930464260545,
"volume_molar": 8.482684405842056,
"formula_full": "Li4 C8 S8 N4 O16 F24",
"formula_reduced": "LiC2S2N(O2F3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -379.6435296,
"energy_per_atom": -5.93193015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.1195296,
"band_gap": 5.8133,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.451000Z",
"spacegroup": 56
}
]
}