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"results": [
{
"id": "mp-1205066",
"created_at": "2022-09-04T14:46:38.886774Z",
"structure_string": "K4 Fe4 H16 C8 Cl4 O26\n1.0\n-7.705370 0.000000 -4.485319\n7.705370 0.000000 -4.485319\n0.000000 -12.311407 4.485319\nK Fe H C Cl O\n4 4 16 8 4 26\ndirect\n0.065003 0.131822 0.822818 K\n0.309004 0.242185 0.177182 K\n0.381822 0.815003 0.322818 K\n0.492185 0.059004 0.677182 K\n0.140193 0.503427 0.611913 Fe\n0.891514 0.528280 0.388087 Fe\n0.753427 0.890193 0.111913 Fe\n0.778280 0.641514 0.888087 Fe\n0.132989 0.068984 0.595335 H\n0.473649 0.537653 0.404665 H\n0.318984 0.882988 0.095335 H\n0.787653 0.223649 0.904665 H\n0.071955 0.876717 0.605592 H\n0.271126 0.466363 0.394408 H\n0.126717 0.821955 0.105592 H\n0.716363 0.021126 0.894408 H\n0.054557 0.297815 0.061602 H\n0.236213 0.992955 0.938398 H\n0.547815 0.804557 0.561602 H\n0.242955 0.986213 0.438398 H\n0.131285 0.462602 0.019489 H\n0.443113 0.111796 0.980511 H\n0.712602 0.881285 0.519489 H\n0.361796 0.193113 0.480511 H\n0.518716 0.650663 0.726022 C\n0.924641 0.792694 0.273978 C\n0.900663 0.268716 0.226022 C\n0.042694 0.674641 0.773978 C\n0.409478 0.507212 0.778851 C\n0.728361 0.630627 0.221149 C\n0.757212 0.159478 0.278851 C\n0.880627 0.478361 0.721149 C\n0.103927 0.243072 0.497343 Cl\n0.745729 0.606584 0.502657 Cl\n0.493072 0.853927 0.997343 Cl\n0.856584 0.495729 0.002657 Cl\n0.091277 0.591277 0.500000 O\n0.841277 0.841277 0.000000 O\n0.239116 0.428521 0.745844 O\n0.682677 0.493273 0.254156 O\n0.678521 0.989116 0.245844 O\n0.743273 0.432677 0.754156 O\n0.427542 0.672035 0.649893 O\n0.022142 0.777649 0.350107 O\n0.922035 0.177542 0.149893 O\n0.027649 0.772142 0.850107 O\n0.688239 0.734058 0.761721 O\n0.972337 0.926518 0.238279 O\n0.984058 0.438239 0.261721 O\n0.176518 0.722337 0.738279 O\n0.498450 0.477365 0.849601 O\n0.627764 0.648849 0.150399 O\n0.727365 0.248450 0.349601 O\n0.898849 0.377764 0.650399 O\n0.148911 0.005449 0.646552 O\n0.358897 0.502360 0.353448 O\n0.255449 0.898911 0.146552 O\n0.752360 0.108897 0.853448 O\n0.146505 0.363373 0.026962 O\n0.336411 0.119542 0.973038 O\n0.613373 0.896505 0.526962 O\n0.369542 0.086411 0.473038 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"K",
"Fe",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-K-O",
"density": 2.048442607660293,
"density_atomic": 0.07285630999389335,
"volume": 850.9901202132896,
"volume_molar": 8.265777885957663,
"formula_full": "K4 Fe4 H16 C8 Cl4 O26",
"formula_reduced": "K2Fe2H8C4Cl2O13",
"formula_anonymous": "A2B2C2D4E8F13",
"energy": -396.36050954,
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"energy_uncorrected": -367.01850954,
"band_gap": 2.2251000000000003,
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"is_magnetic": true,
"total_magnetization": 20.0464809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.987000Z",
"spacegroup": 43
},
{
"id": "mp-1188478",
"created_at": "2022-09-04T14:46:40.756101Z",
"structure_string": "Sm4 Ni14\n1.0\n-2.477414 -4.291006 0.000000\n-4.954827 0.000000 0.000000\n-2.477414 -1.430335 -12.219302\nSm Ni\n4 14\ndirect\n0.949290 0.949290 0.152131 Sm\n0.050710 0.050710 0.847869 Sm\n0.852629 0.852629 0.442114 Sm\n0.147371 0.147371 0.557886 Sm\n0.500000 0.500000 0.500000 Ni\n0.721673 0.721673 0.834982 Ni\n0.278327 0.278327 0.165018 Ni\n0.612002 0.612002 0.163994 Ni\n0.387998 0.387998 0.836006 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.390980 0.390980 0.327814 Ni\n0.890227 0.390980 0.327814 Ni\n0.390980 0.890227 0.327814 Ni\n0.609020 0.609020 0.672186 Ni\n0.109773 0.609020 0.672186 Ni\n0.609020 0.109773 0.672186 Ni\n",
"nsites": 18,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ni-Sm",
"density": 9.096305262261799,
"density_atomic": 0.06928488321770676,
"volume": 259.7969306441703,
"volume_molar": 8.691853807528616,
"formula_full": "Sm4 Ni14",
"formula_reduced": "Sm2Ni7",
"formula_anonymous": "A2B7",
"energy": -105.90940286999998,
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"updated_at": "2021-11-28T01:37:49.392000Z",
"spacegroup": 166
},
{
"id": "mp-505508",
"created_at": "2022-09-04T14:46:35.629055Z",
"structure_string": "V4 Cu4 O14\n1.0\n0.000000 4.460800 10.368300\n3.217309 0.000000 10.368300\n3.217309 4.460800 0.000000\nV Cu O\n4 4 14\ndirect\n0.187200 0.411921 0.619139 V\n0.781741 0.619139 0.411921 V\n0.630861 0.468259 0.062800 V\n0.838079 0.062800 0.468259 V\n0.713305 0.959492 0.029948 Cu\n0.297255 0.029948 0.959492 Cu\n0.220052 0.952745 0.536695 Cu\n0.290508 0.536695 0.952745 Cu\n0.900391 0.599609 0.599609 O\n0.650391 0.349609 0.349609 O\n0.396662 0.279815 0.301863 O\n0.021660 0.301863 0.279815 O\n0.948137 0.228340 0.853338 O\n0.970185 0.853338 0.228340 O\n0.084899 0.630700 0.800623 O\n0.483777 0.800623 0.630700 O\n0.076082 0.924881 0.524610 O\n0.474427 0.524610 0.924881 O\n0.725390 0.775573 0.173918 O\n0.325119 0.173918 0.775573 O\n0.619300 0.165101 0.766223 O\n0.449377 0.766223 0.165101 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 3.80498724560597,
"density_atomic": 0.07392300358288374,
"volume": 297.6069549897715,
"volume_molar": 8.146504427742675,
"formula_full": "V4 Cu4 O14",
"formula_reduced": "V2Cu2O7",
"formula_anonymous": "A2B2C7",
"energy": -161.6642922,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.863000Z",
"spacegroup": 43
},
{
"id": "mp-760042",
"created_at": "2022-09-04T14:46:32.509021Z",
"structure_string": "Mn4 P4 H8 C4 O24\n1.0\n6.122143 -0.000005 0.050189\n0.997390 7.648283 5.161174\n0.997401 -7.648285 5.161175\nMn P H C O\n4 4 8 4 24\ndirect\n0.249997 0.942033 0.557882 Mn\n0.750015 0.057958 0.442091 Mn\n0.750008 0.442035 0.057966 Mn\n0.250014 0.557971 0.942066 Mn\n0.999984 0.329423 0.670612 P\n0.500023 0.829399 0.170585 P\n0.499974 0.170609 0.829417 P\n0.000021 0.670581 0.329397 P\n0.687061 0.492527 0.682155 H\n0.187067 0.992492 0.182171 H\n0.812938 0.817846 0.007472 H\n0.312931 0.317829 0.507509 H\n0.187060 0.182158 0.992530 H\n0.687067 0.682172 0.492492 H\n0.312941 0.507470 0.317843 H\n0.812929 0.007511 0.817829 H\n0.376486 0.720437 0.720436 C\n0.876482 0.220436 0.220440 C\n0.623511 0.279560 0.279566 C\n0.123513 0.779564 0.779561 C\n0.469674 0.625105 0.773015 O\n0.969686 0.125063 0.273053 O\n0.969671 0.273015 0.125107 O\n0.469685 0.773055 0.625061 O\n0.030322 0.726984 0.874897 O\n0.530312 0.226947 0.374935 O\n0.530326 0.374896 0.226982 O\n0.030312 0.874933 0.726945 O\n0.516115 0.651034 0.097408 O\n0.016069 0.151041 0.597424 O\n0.983886 0.402589 0.848962 O\n0.483928 0.902574 0.348953 O\n0.016116 0.597407 0.151036 O\n0.516074 0.097428 0.651046 O\n0.483881 0.348966 0.902589 O\n0.983928 0.848953 0.402573 O\n0.290853 0.893230 0.113396 O\n0.790836 0.393241 0.613399 O\n0.209145 0.386603 0.606769 O\n0.709159 0.886599 0.106755 O\n0.790855 0.613396 0.393229 O\n0.290834 0.113404 0.893246 O\n0.709148 0.106774 0.886601 O\n0.209163 0.606755 0.386599 O\n",
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"elements": [
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"P",
"H",
"C",
"O"
],
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"density": 2.6968898002636053,
"density_atomic": 0.09117908703322347,
"volume": 482.56679718637076,
"volume_molar": 6.604739042633401,
"formula_full": "Mn4 P4 H8 C4 O24",
"formula_reduced": "MnPH2CO6",
"formula_anonymous": "ABCD2E6",
"energy": -328.34156106,
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"updated_at": "2021-11-28T01:37:36.983000Z",
"spacegroup": 12
},
{
"id": "mp-1080485",
"created_at": "2022-09-04T14:46:35.635981Z",
"structure_string": "Nd4 Pt4\n1.0\n4.661060 0.000000 0.000000\n0.000000 5.712140 0.000000\n0.000000 0.000000 7.332552\nNd Pt\n4 4\ndirect\n0.250000 0.363206 0.680840 Nd\n0.250000 0.136794 0.180840 Nd\n0.750000 0.636794 0.319160 Nd\n0.750000 0.863206 0.819160 Nd\n0.250000 0.849633 0.545101 Pt\n0.250000 0.650367 0.045101 Pt\n0.750000 0.150367 0.454899 Pt\n0.750000 0.349633 0.954899 Pt\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Nd-Pt",
"density": 11.544829896140033,
"density_atomic": 0.040978051023993246,
"volume": 195.22646392616093,
"volume_molar": 14.696015573005042,
"formula_full": "Nd4 Pt4",
"formula_reduced": "NdPt",
"formula_anonymous": "AB",
"energy": -52.48800458,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:33.175000Z",
"spacegroup": 62
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{
"id": "mp-18670",
"created_at": "2022-09-04T14:46:32.714939Z",
"structure_string": "Ca10 Sn4 As12\n1.0\n4.184659 0.000000 0.000000\n0.000000 12.170220 0.000000\n0.000000 0.000000 13.449652\nCa Sn As\n10 4 12\ndirect\n0.000000 0.623091 0.745556 Ca\n0.000000 0.376909 0.254444 Ca\n0.000000 0.123091 0.754444 Ca\n0.000000 0.876909 0.245556 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.864338 0.565533 Ca\n0.000000 0.135662 0.434467 Ca\n0.000000 0.364338 0.934467 Ca\n0.000000 0.635662 0.065533 Ca\n0.500000 0.291161 0.608965 Sn\n0.500000 0.208839 0.108965 Sn\n0.500000 0.791161 0.891035 Sn\n0.500000 0.708839 0.391035 Sn\n0.000000 0.377636 0.705375 As\n0.000000 0.122364 0.205375 As\n0.000000 0.877636 0.794625 As\n0.000000 0.622364 0.294625 As\n0.500000 0.835532 0.083837 As\n0.500000 0.164468 0.916163 As\n0.500000 0.335532 0.416163 As\n0.500000 0.664468 0.583837 As\n0.500000 0.573733 0.901485 As\n0.500000 0.426267 0.098515 As\n0.500000 0.073733 0.598515 As\n0.500000 0.926267 0.401485 As\n",
"nsites": 26,
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"volume": 684.9668447886932,
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"formula_full": "Ca10 Sn4 As12",
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"updated_at": "2021-11-28T01:37:36.995000Z",
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{
"id": "mp-3352",
"created_at": "2022-09-04T14:46:32.736273Z",
"structure_string": "Er4 Si4 Pd8\n1.0\n5.508953 0.000000 0.000000\n0.000000 7.002502 0.000000\n0.000000 0.000000 7.284846\nEr Si Pd\n4 4 8\ndirect\n0.140042 0.750000 0.527219 Er\n0.640042 0.250000 0.972781 Er\n0.859958 0.250000 0.472781 Er\n0.359958 0.750000 0.027219 Er\n0.860216 0.750000 0.878955 Si\n0.360216 0.250000 0.621045 Si\n0.139784 0.250000 0.121045 Si\n0.639784 0.750000 0.378955 Si\n0.905687 0.948465 0.179178 Pd\n0.405687 0.051535 0.320822 Pd\n0.094313 0.448465 0.820822 Pd\n0.594313 0.551535 0.679178 Pd\n0.094313 0.051535 0.820822 Pd\n0.594313 0.948465 0.679178 Pd\n0.905687 0.551535 0.179178 Pd\n0.405687 0.448465 0.320822 Pd\n",
"nsites": 16,
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"elements": [
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"Pd"
],
"chemical_system": "Er-Pd-Si",
"density": 9.647680530623218,
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"volume": 281.02352953298004,
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"formula_full": "Er4 Si4 Pd8",
"formula_reduced": "ErSiPd2",
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"energy": -97.29341741,
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"updated_at": "2021-11-28T01:37:31.588000Z",
"spacegroup": 62
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{
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{
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{
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}