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{
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"results": [
{
"id": "mp-1218812",
"created_at": "2022-09-04T14:40:27.972920Z",
"structure_string": "Sr2 Ga1 Si1\n1.0\n2.361062 -5.911264 0.000000\n2.361062 5.911264 0.000000\n0.000000 0.000000 4.259531\nSr Ga Si\n2 1 1\ndirect\n0.360928 0.639071 0.500000 Sr\n0.641009 0.358991 0.000000 Sr\n0.062211 0.937789 0.500000 Ga\n0.935852 0.064148 0.000000 Si\n",
"nsites": 4,
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],
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"density": 3.813373695117144,
"density_atomic": 0.03364189610331185,
"volume": 118.89936250074274,
"volume_molar": 17.900717431343462,
"formula_full": "Sr2 Ga1 Si1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:55.085000Z",
"spacegroup": 38
},
{
"id": "mp-849356",
"created_at": "2022-09-04T14:40:27.970746Z",
"structure_string": "Li8 Mn6 Fe2 P8 O32\n1.0\n7.790739 0.000000 0.000000\n-1.920014 7.553354 0.000000\n-0.013673 -0.010338 10.534103\nLi Mn Fe P O\n8 6 2 8 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.250136 0.249604 0.500334 Li\n0.749907 0.249578 0.999659 Li\n0.500000 0.500000 0.000000 Li\n0.250093 0.750422 0.000341 Li\n0.749864 0.750396 0.499666 Li\n0.361453 0.111691 0.781453 Mn\n0.137931 0.388151 0.218578 Mn\n0.361422 0.611690 0.718803 Mn\n0.638578 0.388310 0.281197 Mn\n0.862069 0.611849 0.781422 Mn\n0.638547 0.888309 0.218547 Mn\n0.860583 0.110283 0.718196 Fe\n0.139417 0.889717 0.281804 Fe\n0.079002 0.329071 0.906486 P\n0.418544 0.168632 0.093005 P\n0.582357 0.330545 0.592612 P\n0.080820 0.832563 0.591676 P\n0.919180 0.167437 0.408324 P\n0.417643 0.669455 0.407388 P\n0.581456 0.831368 0.906995 P\n0.920998 0.670929 0.093514 P\n0.085171 0.130623 0.338246 O\n0.257959 0.008041 0.097038 O\n0.112616 0.161989 0.837041 O\n0.019133 0.269333 0.043813 O\n0.479611 0.229891 0.956027 O\n0.385253 0.336446 0.162051 O\n0.586476 0.135364 0.162013 O\n0.088132 0.637194 0.163028 O\n0.240193 0.490182 0.903261 O\n0.258203 0.507581 0.404357 O\n0.757219 0.007890 0.404097 O\n0.415038 0.363586 0.662232 O\n0.619664 0.164827 0.662476 O\n0.113355 0.664995 0.661521 O\n0.019630 0.771013 0.454790 O\n0.520022 0.268602 0.455972 O\n0.479978 0.731398 0.544028 O\n0.980370 0.228987 0.545210 O\n0.886645 0.335005 0.338479 O\n0.380336 0.835173 0.337524 O\n0.584962 0.636414 0.337768 O\n0.741797 0.492419 0.595643 O\n0.242781 0.992110 0.595903 O\n0.759807 0.509818 0.096739 O\n0.911868 0.362806 0.836972 O\n0.413524 0.864636 0.837987 O\n0.614747 0.663554 0.837949 O\n0.520389 0.770109 0.043973 O\n0.980867 0.730667 0.956187 O\n0.887384 0.838011 0.162959 O\n0.742041 0.991959 0.902962 O\n0.914829 0.869377 0.661754 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.366169889164796,
"density_atomic": 0.09033831219294736,
"volume": 619.8920329659633,
"volume_molar": 6.666209068792127,
"formula_full": "Li8 Mn6 Fe2 P8 O32",
"formula_reduced": "Li4Mn3Fe(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -434.21021574,
"energy_per_atom": -7.7537538525,
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"energy_uncorrected": -397.70621574,
"band_gap": 3.566,
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"is_magnetic": true,
"total_magnetization": 38.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.779000Z",
"spacegroup": 2
},
{
"id": "mp-26294",
"created_at": "2022-09-04T14:40:27.967524Z",
"structure_string": "Mo1 P2 O7\n1.0\n4.043140 3.348118 0.000000\n-4.043140 3.348118 0.000000\n0.000000 0.968065 4.564769\nMo P O\n1 2 7\ndirect\n0.115664 0.884336 0.000000 Mo\n0.663149 0.735336 0.584969 P\n0.264664 0.336851 0.415031 P\n0.545981 0.454019 0.500000 O\n0.437271 0.845486 0.724684 O\n0.803207 0.912432 0.297965 O\n0.850284 0.673339 0.799543 O\n0.087568 0.196793 0.702035 O\n0.154514 0.562729 0.275316 O\n0.326661 0.149716 0.200457 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.626242235216156,
"density_atomic": 0.08091548916106939,
"volume": 123.58573251771514,
"volume_molar": 7.442506771493897,
"formula_full": "Mo1 P2 O7",
"formula_reduced": "MoP2O7",
"formula_anonymous": "AB2C7",
"energy": -80.9787851,
"energy_per_atom": -8.09787851,
"energy_above_hull": null,
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"band_gap": 0.9781,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.259000Z",
"spacegroup": 5
},
{
"id": "mp-1215316",
"created_at": "2022-09-04T14:40:27.965717Z",
"structure_string": "Zr1 Mn6 Ga1 Sn5\n1.0\n-2.677110 -4.634395 0.000000\n-5.354201 -0.000012 0.000000\n0.000000 0.000000 -8.905921\nZr Mn Ga Sn\n1 6 1 5\ndirect\n0.999985 0.000009 0.500000 Zr\n0.496898 0.006190 0.257674 Mn\n0.006220 0.496908 0.257656 Mn\n0.496869 0.496913 0.257662 Mn\n0.496898 0.006190 0.742326 Mn\n0.006220 0.496908 0.742344 Mn\n0.496869 0.496913 0.742338 Mn\n0.333181 0.333442 0.500000 Ga\n0.999988 0.000001 0.172677 Sn\n0.999988 0.000001 0.827323 Sn\n0.666665 0.666666 0.000000 Sn\n0.333285 0.333347 0.000000 Sn\n0.666733 0.666512 0.500000 Sn\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"Ga",
"Sn"
],
"chemical_system": "Ga-Mn-Sn-Zr",
"density": 8.146340732332419,
"density_atomic": 0.05882708901506844,
"volume": 220.98662737960868,
"volume_molar": 10.237019816597488,
"formula_full": "Zr1 Mn6 Ga1 Sn5",
"formula_reduced": "ZrMn6GaSn5",
"formula_anonymous": "ABC5D6",
"energy": -88.35961185,
"energy_per_atom": -6.7968932192307685,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:48.964000Z",
"spacegroup": 187
},
{
"id": "mp-1186014",
"created_at": "2022-09-04T14:40:27.964511Z",
"structure_string": "Mo3 Pd1\n1.0\n3.969295 0.000000 0.000000\n0.000000 3.969295 0.000000\n0.000000 0.000000 3.969295\nMo Pd\n3 1\ndirect\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.468143136309934,
"density_atomic": 0.06396167967174489,
"volume": 62.53744461571734,
"volume_molar": 9.41523235616385,
"formula_full": "Mo3 Pd1",
"formula_reduced": "Mo3Pd",
"formula_anonymous": "AB3",
"energy": -37.27965438,
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"energy_uncorrected": -37.27965438,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:51.037000Z",
"spacegroup": 221
},
{
"id": "mp-1224533",
"created_at": "2022-09-04T14:40:27.962407Z",
"structure_string": "K10 Hf2 In2 Mo12 O48\n1.0\n13.200873 -5.393557 0.000000\n13.200873 5.393557 0.000000\n10.997197 0.000000 9.078280\nK Hf In Mo O\n10 2 2 12 48\ndirect\n0.853076 0.853076 0.853076 K\n0.353843 0.353843 0.353843 K\n0.146153 0.146153 0.146153 K\n0.646790 0.646790 0.646790 K\n0.750001 0.364596 0.136869 K\n0.364596 0.136869 0.750001 K\n0.136869 0.750001 0.364596 K\n0.636278 0.862537 0.249841 K\n0.862537 0.249841 0.636278 K\n0.249841 0.636278 0.862537 K\n0.000761 0.000761 0.000761 Hf\n0.249230 0.249230 0.249230 Hf\n0.499441 0.499441 0.499441 In\n0.750683 0.750683 0.750683 In\n0.476742 0.238121 0.882802 Mo\n0.238121 0.882802 0.476742 Mo\n0.882802 0.476742 0.238121 Mo\n0.381807 0.738572 0.977160 Mo\n0.738572 0.977160 0.381807 Mo\n0.977160 0.381807 0.738572 Mo\n0.522672 0.762716 0.117530 Mo\n0.762716 0.117530 0.522672 Mo\n0.117530 0.522672 0.762716 Mo\n0.617870 0.260627 0.023491 Mo\n0.260627 0.023491 0.617870 Mo\n0.023491 0.617870 0.260627 Mo\n0.642407 0.112314 0.906061 O\n0.112314 0.906061 0.642407 O\n0.906061 0.642407 0.112314 O\n0.406005 0.611263 0.142102 O\n0.611263 0.142102 0.406005 O\n0.142102 0.406005 0.611263 O\n0.356434 0.888972 0.093501 O\n0.888972 0.093501 0.356434 O\n0.093501 0.356434 0.888972 O\n0.594388 0.387439 0.858838 O\n0.387439 0.858838 0.594388 O\n0.858838 0.594388 0.387439 O\n0.320662 0.298231 0.037778 O\n0.298231 0.037778 0.320662 O\n0.037778 0.320662 0.298231 O\n0.529415 0.800559 0.821809 O\n0.800559 0.821809 0.529415 O\n0.821809 0.529415 0.800559 O\n0.678753 0.697927 0.970473 O\n0.697927 0.970473 0.678753 O\n0.970473 0.678753 0.697927 O\n0.463409 0.202630 0.178524 O\n0.202630 0.178524 0.463409 O\n0.178524 0.463409 0.202631 O\n0.504682 0.393528 0.706054 O\n0.393528 0.706054 0.504682 O\n0.706054 0.504682 0.393528 O\n0.198164 0.896329 0.003806 O\n0.896329 0.003806 0.198164 O\n0.003806 0.198164 0.896329 O\n0.495335 0.605963 0.294791 O\n0.605963 0.294791 0.495335 O\n0.294791 0.495335 0.605963 O\n0.800334 0.104446 0.996159 O\n0.104446 0.996159 0.800334 O\n0.996159 0.800334 0.104446 O\n0.429327 0.153800 0.882538 O\n0.153800 0.882538 0.429327 O\n0.882538 0.429327 0.153800 O\n0.382464 0.653281 0.929657 O\n0.653281 0.929657 0.382464 O\n0.929657 0.382464 0.653281 O\n0.570599 0.847078 0.118058 O\n0.847078 0.118058 0.570599 O\n0.118058 0.570599 0.847078 O\n0.617006 0.345994 0.070504 O\n0.345994 0.070504 0.617006 O\n0.070504 0.617006 0.345994 O\n",
"nsites": 74,
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"elements": [
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"Hf",
"In",
"Mo",
"O"
],
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"density": 3.721034018399667,
"density_atomic": 0.05724271511546719,
"volume": 1292.7409164769847,
"volume_molar": 10.520361844913252,
"formula_full": "K10 Hf2 In2 Mo12 O48",
"formula_reduced": "K5HfIn(MoO4)6",
"formula_anonymous": "ABC5D6E24",
"energy": -572.44750621,
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"updated_at": "2021-11-28T01:35:05.944000Z",
"spacegroup": 146
},
{
"id": "mp-561160",
"created_at": "2022-09-04T14:40:27.959641Z",
"structure_string": "Nb2 P8 S20 Cl10\n1.0\n10.302194 0.000000 0.000000\n4.462440 10.846386 0.000000\n4.672598 2.489613 11.131489\nNb P S Cl\n2 8 20 10\ndirect\n0.957913 0.871463 0.656141 Nb\n0.042087 0.128537 0.343859 Nb\n0.304977 0.349355 0.836675 P\n0.377576 0.271259 0.567906 P\n0.700559 0.944243 0.163497 P\n0.695023 0.650645 0.163325 P\n0.299441 0.055757 0.836503 P\n0.024798 0.324086 0.763073 P\n0.975202 0.675914 0.236927 P\n0.622424 0.728741 0.432094 P\n0.657099 0.120177 0.085243 S\n0.073491 0.129746 0.848210 S\n0.848613 0.654795 0.419682 S\n0.575096 0.922852 0.346540 S\n0.180261 0.608324 0.226026 S\n0.921163 0.577589 0.151186 S\n0.819739 0.391676 0.773974 S\n0.424904 0.077148 0.653460 S\n0.342901 0.879823 0.914757 S\n0.926509 0.870254 0.151790 S\n0.509433 0.709359 0.598388 S\n0.647603 0.844855 0.078241 S\n0.351628 0.439151 0.915400 S\n0.078837 0.422411 0.848814 S\n0.648372 0.560849 0.084600 S\n0.490567 0.290641 0.401612 S\n0.430679 0.370016 0.653746 S\n0.151387 0.345205 0.580318 S\n0.352397 0.155145 0.921759 S\n0.569321 0.629984 0.346254 S\n0.800091 0.048221 0.734606 Cl\n0.132277 0.011540 0.532249 Cl\n0.216656 0.232005 0.268751 Cl\n0.873921 0.275600 0.458080 Cl\n0.924467 0.205991 0.198455 Cl\n0.126079 0.724400 0.541920 Cl\n0.199909 0.951779 0.265394 Cl\n0.867723 0.988460 0.467751 Cl\n0.075533 0.794009 0.801545 Cl\n0.783344 0.767995 0.731249 Cl\n",
"nsites": 40,
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"elements": [
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"P",
"S",
"Cl"
],
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"density": 1.9082919421709488,
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"volume": 1243.850088141795,
"volume_molar": 18.72660078782074,
"formula_full": "Nb2 P8 S20 Cl10",
"formula_reduced": "NbP4(S2Cl)5",
"formula_anonymous": "AB4C5D10",
"energy": -200.22681023,
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"spacegroup": 2
},
{
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