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{
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"results": [
{
"id": "mp-1212031",
"created_at": "2022-09-04T14:47:59.872722Z",
"structure_string": "K2 Ca2 Mg1 H2 S4 O16\n1.0\n6.963545 0.000000 0.000000\n-2.841062 6.391160 0.000000\n-2.256118 -2.710162 8.210823\nK Ca Mg H S O\n2 2 1 2 4 16\ndirect\n0.713435 0.481154 0.433600 K\n0.286565 0.518846 0.566400 K\n0.874697 0.136390 0.752325 Ca\n0.125303 0.863610 0.247675 Ca\n0.500000 0.000000 0.000000 Mg\n0.462222 0.666766 0.919060 H\n0.537778 0.333234 0.080940 H\n0.687183 0.946613 0.357829 S\n0.312817 0.053387 0.642171 S\n0.935110 0.687246 0.859469 S\n0.064890 0.312754 0.140531 S\n0.172310 0.870764 0.958186 O\n0.827690 0.129236 0.041814 O\n0.810529 0.771447 0.751345 O\n0.189471 0.228553 0.248655 O\n0.780611 0.828680 0.270438 O\n0.219389 0.171320 0.729562 O\n0.512459 0.972173 0.231073 O\n0.487541 0.027827 0.768927 O\n0.830626 0.623013 0.979375 O\n0.169374 0.376987 0.020625 O\n0.945975 0.503608 0.756336 O\n0.054025 0.496392 0.243664 O\n0.576034 0.821213 0.455611 O\n0.423966 0.178787 0.544389 O\n0.137919 0.829615 0.531796 O\n0.862081 0.170385 0.468204 O\n",
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],
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"density_atomic": 0.07388682374569264,
"volume": 365.42374717486774,
"volume_molar": 8.150493490865577,
"formula_full": "K2 Ca2 Mg1 H2 S4 O16",
"formula_reduced": "K2Ca2MgH2(SO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -167.19745096,
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"updated_at": "2021-11-28T01:38:30.865000Z",
"spacegroup": 2
},
{
"id": "mp-1233291",
"created_at": "2022-09-04T14:48:05.829225Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.704169 -0.047202 -0.021954\n4.361691 -7.599610 -0.001020\n4.352430 -2.551570 -7.151810\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.745823 0.751863 0.752293 Mg\n0.111196 0.628999 0.629155 Ti\n0.383215 0.871650 0.872021 Ti\n0.937253 0.355119 0.352909 Ti\n0.977861 0.008190 0.004699 Fe\n0.504723 0.498669 0.500255 Fe\n0.569978 0.142575 0.143920 Co\n0.252330 0.245900 0.538261 P\n0.251904 0.963184 0.245881 P\n0.254594 0.537369 0.961339 P\n0.749975 0.453588 0.050278 P\n0.753265 0.048972 0.745915 P\n0.751338 0.747097 0.453111 P\n0.072787 0.117248 0.320321 O\n0.074985 0.488118 0.114966 O\n0.073068 0.321344 0.487968 O\n0.212142 0.096761 0.740101 O\n0.430147 0.170884 0.398206 O\n0.270793 0.404840 0.558163 O\n0.209718 0.949904 0.097752 O\n0.272265 0.765787 0.405531 O\n0.575156 0.622084 0.999074 O\n0.275609 0.553711 0.763791 O\n0.773523 0.264371 0.061038 O\n0.577907 -0.001826 0.805664 O\n0.430407 0.001175 0.169130 O\n0.213875 0.740369 0.945550 O\n0.734035 0.442956 0.241026 O\n0.432291 0.397631 0.000875 O\n0.736420 0.240218 0.583463 O\n0.779616 0.057139 0.901618 O\n0.737018 0.583520 0.440918 O\n0.576853 0.804153 0.621541 O\n0.773846 0.904043 0.264795 O\n0.922140 0.680970 0.514825 O\n0.920850 0.515041 0.884552 O\n0.923274 0.883530 0.679093 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.201766776569925,
"density_atomic": 0.07853903803774365,
"volume": 471.10330002028854,
"volume_molar": 7.667703743845103,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -297.0399989,
"energy_per_atom": -8.028108078378379,
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"energy_uncorrected": -274.4019989,
"band_gap": 0.1152999999999999,
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"is_magnetic": true,
"total_magnetization": 10.9999998,
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"updated_at": "2021-11-28T01:38:24.769000Z",
"spacegroup": 146
},
{
"id": "mp-1173215",
"created_at": "2022-09-04T14:48:06.372152Z",
"structure_string": "Sr4 Ca1 Y1 Ga2 Cu4 O14\n1.0\n7.087252 0.000000 0.000000\n-2.189035 7.364391 0.000000\n-0.860554 -1.643873 7.938919\nSr Ca Y Ga Cu O\n4 1 1 2 4 14\ndirect\n0.030754 0.602138 0.747433 Sr\n0.819862 0.749340 0.183600 Sr\n0.068929 0.120181 0.565989 Sr\n0.253694 0.584903 0.192468 Sr\n0.026112 0.135525 0.985377 Ca\n0.505658 0.999986 0.504288 Y\n0.562636 0.416281 0.435530 Ga\n0.631559 0.761704 0.737516 Ga\n0.435118 0.477130 0.849570 Cu\n0.386851 0.964737 0.087201 Cu\n0.605312 0.283938 0.042796 Cu\n0.860465 0.288252 0.299172 Cu\n0.888752 0.372274 0.097894 O\n0.964761 0.088302 0.253247 O\n0.704899 0.615115 0.870336 O\n0.786417 0.331861 0.514595 O\n0.552065 0.467978 0.220162 O\n0.537635 0.654318 0.518292 O\n0.521892 0.875654 0.246264 O\n0.349231 0.135610 0.969458 O\n0.380333 0.222544 0.485845 O\n0.764735 0.998826 0.733705 O\n0.243410 0.877130 0.637685 O\n0.168050 0.377575 0.836980 O\n0.161196 0.803887 0.452193 O\n0.123675 0.794809 0.032404 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"Ca",
"Y",
"Ga",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-Ga-O-Sr-Y",
"density": 4.39656469484303,
"density_atomic": 0.06274762079931559,
"volume": 414.3583401059183,
"volume_molar": 9.59740095845305,
"formula_full": "Sr4 Ca1 Y1 Ga2 Cu4 O14",
"formula_reduced": "Sr4CaYGa2(Cu2O7)2",
"formula_anonymous": "ABC2D4E4F14",
"energy": -159.96946470999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.492000Z",
"spacegroup": 1
},
{
"id": "mp-1178117",
"created_at": "2022-09-04T14:46:37.109137Z",
"structure_string": "Li12 Fe3 Co1 P4 C4 O28\n1.0\n6.483041 0.000000 0.000000\n0.000000 8.497186 0.000000\n0.000000 0.911514 9.989230\nLi Fe Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.905067 0.619383 Li\n0.000000 0.903023 0.117255 Li\n0.228370 0.725335 0.875697 Li\n0.771630 0.725335 0.875697 Li\n0.228045 0.725109 0.374546 Li\n0.771955 0.725109 0.374546 Li\n0.728149 0.274379 0.623318 Li\n0.271851 0.274379 0.623318 Li\n0.728464 0.274891 0.126284 Li\n0.271536 0.274891 0.126284 Li\n0.500000 0.094834 0.881351 Li\n0.500000 0.094462 0.381096 Li\n0.500000 0.666355 0.605300 Fe\n0.500000 0.665882 0.106652 Fe\n0.000000 0.333163 0.893714 Fe\n0.000000 0.333693 0.395110 Co\n0.000000 0.587511 0.638860 P\n0.000000 0.586813 0.141731 P\n0.500000 0.411666 0.859391 P\n0.500000 0.411363 0.359628 P\n0.500000 0.965828 0.650226 C\n0.500000 0.965945 0.150096 C\n0.000000 0.034050 0.850171 C\n0.000000 0.037840 0.350538 C\n0.500000 0.929255 0.527635 O\n0.000000 0.887550 0.821569 O\n0.500000 0.929122 0.027612 O\n0.500000 0.851961 0.746911 O\n0.000000 0.892245 0.320065 O\n0.500000 0.852398 0.246991 O\n0.186666 0.690610 0.585517 O\n0.813334 0.690610 0.585517 O\n0.186453 0.690630 0.088768 O\n0.813547 0.690630 0.088768 O\n0.500000 0.578058 0.909557 O\n0.000000 0.570216 0.795045 O\n0.500000 0.578503 0.408422 O\n0.000000 0.567972 0.298128 O\n0.500000 0.428804 0.703118 O\n0.000000 0.421121 0.588480 O\n0.500000 0.428121 0.203155 O\n0.000000 0.421613 0.090472 O\n0.313136 0.309076 0.912928 O\n0.686864 0.309076 0.912928 O\n0.687358 0.308834 0.412821 O\n0.312642 0.308834 0.412821 O\n0.000000 0.147273 0.753340 O\n0.500000 0.111681 0.678858 O\n0.000000 0.153683 0.255808 O\n0.000000 0.070226 0.972640 O\n0.500000 0.111884 0.178575 O\n0.000000 0.073091 0.473359 O\n",
"nsites": 52,
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"elements": [
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"Fe",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Fe-Li-O-P",
"density": 2.8054159412213027,
"density_atomic": 0.09449687306421127,
"volume": 550.2827587180122,
"volume_molar": 6.372846597694205,
"formula_full": "Li12 Fe3 Co1 P4 C4 O28",
"formula_reduced": "Li12Fe3CoP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -373.55885188,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.821000Z",
"spacegroup": 6
},
{
"id": "mp-556589",
"created_at": "2022-09-04T14:48:10.717336Z",
"structure_string": "Ga2 H40 C4 S4 N2 O28\n1.0\n10.973958 0.000000 0.000000\n0.000000 6.314771 0.000000\n0.000000 2.689468 11.130360\nGa H C S N O\n2 40 4 4 2 28\ndirect\n0.495673 0.256244 0.256231 Ga\n0.995673 0.743756 0.743769 Ga\n0.991355 0.483283 0.296625 H\n0.644126 0.012925 0.162075 H\n0.844438 0.505661 0.657022 H\n0.312822 0.399430 0.110137 H\n0.178702 0.890694 0.604282 H\n0.043194 0.054431 0.303356 H\n0.006608 0.047054 0.868492 H\n0.903350 0.900679 0.330790 H\n0.640704 0.444343 0.069033 H\n0.812822 0.600570 0.889863 H\n0.467399 0.899324 0.431664 H\n0.491355 0.516717 0.703375 H\n0.686026 0.380400 0.362722 H\n0.996681 0.533142 0.135368 H\n0.144126 0.987075 0.837925 H\n0.967399 0.100676 0.568336 H\n0.481387 0.561309 0.377739 H\n0.403350 0.099321 0.669210 H\n0.543194 0.945569 0.696644 H\n0.347590 0.063541 0.435774 H\n0.044728 0.780085 0.391908 H\n0.487964 0.076967 0.867321 H\n0.496681 0.466858 0.864632 H\n0.615687 0.195461 0.809994 H\n0.344438 0.494339 0.342978 H\n0.865959 0.615943 0.208177 H\n0.806317 0.869141 0.853036 H\n0.306317 0.130859 0.146964 H\n0.025265 0.387028 0.926123 H\n0.115687 0.804539 0.190006 H\n0.987964 0.923033 0.132679 H\n0.525265 0.612972 0.073877 H\n0.186026 0.619600 0.637278 H\n0.365959 0.384057 0.791823 H\n0.847590 0.936459 0.564226 H\n0.981387 0.438691 0.622261 H\n0.678702 0.109306 0.395718 H\n0.544728 0.219915 0.608092 H\n0.506608 0.952946 0.131508 H\n0.140704 0.555657 0.930967 H\n0.501558 0.106987 0.683852 C\n0.464768 0.405859 0.788045 C\n0.964768 0.594141 0.211955 C\n0.001558 0.893013 0.316148 C\n0.677915 0.666265 0.497323 S\n0.310269 0.842033 0.007156 S\n0.177915 0.333735 0.502677 S\n0.810269 0.157967 0.992844 S\n0.522445 0.189736 0.793824 N\n0.022445 0.810264 0.206176 N\n0.041357 0.326177 0.517053 O\n0.707974 0.522057 0.615965 O\n0.836241 0.735335 0.827897 O\n0.422941 0.036562 0.391420 O\n0.447766 0.844365 0.017451 O\n0.233999 0.413168 0.602218 O\n0.722993 0.893365 0.493101 O\n0.067091 0.526106 0.886492 O\n0.767537 0.384017 0.990639 O\n0.776824 0.007172 0.107895 O\n0.655670 0.246968 0.334874 O\n0.733999 0.586832 0.397782 O\n0.567091 0.473894 0.113508 O\n0.541357 0.673823 0.482947 O\n0.556272 0.010574 0.190093 O\n0.947766 0.155635 0.982549 O\n0.757077 0.086890 0.888235 O\n0.257077 0.913110 0.111765 O\n0.922941 0.963438 0.608580 O\n0.207974 0.477943 0.384035 O\n0.222993 0.106635 0.506899 O\n0.933727 0.495884 0.683404 O\n0.267537 0.615983 0.009361 O\n0.276824 0.992828 0.892105 O\n0.336241 0.264665 0.172103 O\n0.056272 0.989426 0.809907 O\n0.155670 0.753032 0.665126 O\n0.433727 0.504116 0.316596 O\n",
"nsites": 80,
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"elements": [
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"C",
"S",
"N",
"O"
],
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"density": 1.7913283403442644,
"density_atomic": 0.10371937140969684,
"volume": 771.3120404865924,
"volume_molar": 5.806187097116349,
"formula_full": "Ga2 H40 C4 S4 N2 O28",
"formula_reduced": "GaH20C2S2NO14",
"formula_anonymous": "ABC2D2E14F20",
"energy": -447.73750038,
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"updated_at": "2021-11-28T01:38:25.708000Z",
"spacegroup": 4
},
{
"id": "mp-1386193",
"created_at": "2022-09-04T14:48:10.880888Z",
"structure_string": "Li1 V1 Cr1 P2 H2 O10\n1.0\n5.205968 0.000000 0.000000\n-0.757669 5.260343 0.000000\n-1.962541 -2.847476 6.502105\nLi V Cr P H O\n1 1 1 2 2 10\ndirect\n0.776716 0.410925 0.151123 Li\n0.998239 0.996460 0.505958 V\n0.999508 0.004603 0.998775 Cr\n0.319246 0.647758 0.228515 P\n0.673460 0.351304 0.775409 P\n0.645130 0.940484 0.346240 H\n0.351854 0.031169 0.662247 H\n0.143326 0.974401 0.717838 O\n0.279236 0.809165 0.380248 O\n0.724581 0.656938 0.650055 O\n0.628606 0.749199 0.071605 O\n0.104371 0.669881 0.128204 O\n0.873376 0.329809 0.889394 O\n0.368262 0.241588 0.930136 O\n0.287689 0.342585 0.342080 O\n0.728832 0.195215 0.619090 O\n0.845764 0.047088 0.280525 O\n",
"nsites": 17,
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"elements": [
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"V",
"Cr",
"P",
"H",
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],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1132409534599677,
"density_atomic": 0.09547273972767681,
"volume": 178.0612984239294,
"volume_molar": 6.307707076572171,
"formula_full": "Li1 V1 Cr1 P2 H2 O10",
"formula_reduced": "LiVCrP2(HO5)2",
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"energy": -76.48019158000002,
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"updated_at": "2021-11-28T01:38:37.687000Z",
"spacegroup": 1
},
{
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{
"id": "mp-775323",
"created_at": "2022-09-04T14:48:15.975010Z",
"structure_string": "Li4 Mn3 Cu1 Ni2 P6 O24\n1.0\n8.365370 0.000000 0.000000\n3.655120 7.523993 0.000000\n3.884698 2.252419 7.319293\nLi Mn Cu Ni P O\n4 3 1 2 6 24\ndirect\n0.853616 0.256026 0.635424 Li\n0.151553 0.759763 0.343258 Li\n0.770256 0.348407 0.143234 Li\n0.339031 0.147363 0.771708 Li\n0.853719 0.856697 0.855708 Mn\n0.645269 0.644564 0.643194 Mn\n0.349683 0.345043 0.346027 Mn\n0.155097 0.148972 0.160947 Cu\n0.999859 0.993819 0.007941 Ni\n0.498679 0.503420 0.495646 Ni\n0.252253 0.929451 0.564053 P\n0.942844 0.560912 0.245203 P\n0.556029 0.250074 0.941885 P\n0.455637 0.750568 0.044318 P\n0.039908 0.450235 0.746602 P\n0.753891 0.059257 0.452676 P\n0.689494 0.894023 0.505324 O\n0.497377 0.673730 0.894636 O\n0.089025 0.922258 0.755077 O\n0.889989 0.476384 0.670963 O\n0.192612 0.946959 0.412272 O\n0.412892 0.737985 0.582060 O\n0.922065 0.755886 0.103139 O\n0.751896 0.556657 0.408871 O\n0.609774 0.830240 0.000907 O\n0.577736 0.392314 0.745751 O\n0.257294 0.905238 0.060149 O\n0.981863 0.612137 0.817176 O\n0.975998 0.402091 0.176143 O\n0.758649 0.099829 0.916923 O\n0.436439 0.607192 0.239883 O\n0.392831 0.186334 0.977009 O\n0.239855 0.438298 0.599468 O\n0.055532 0.255910 0.893948 O\n0.600437 0.254091 0.422290 O\n0.817636 0.048716 0.598836 O\n0.098755 0.528474 0.312167 O\n0.912525 0.064414 0.257584 O\n0.533822 0.314621 0.093017 O\n0.311177 0.091643 0.535581 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Cu",
"Ni",
"P",
"O"
],
"chemical_system": "Cu-Li-Mn-Ni-O-P",
"density": 3.400276751951739,
"density_atomic": 0.0868275048848807,
"volume": 460.6835132834183,
"volume_molar": 6.935752407010186,
"formula_full": "Li4 Mn3 Cu1 Ni2 P6 O24",
"formula_reduced": "Li4Mn3CuNi2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -295.20384454000003,
"energy_per_atom": -7.3800961135000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.62984454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.714000Z",
"spacegroup": 1
}
]
}