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"results": [
{
"id": "mp-721712",
"created_at": "2022-09-04T14:46:01.949525Z",
"structure_string": "Na4 H16 C4 S4 N4 O8\n1.0\n6.944089 6.062999 0.000000\n-6.944089 6.062999 0.000000\n0.000000 2.143277 6.062684\nNa H C S N O\n4 16 4 4 4 8\ndirect\n0.934150 0.065850 0.750000 Na\n0.065850 0.934150 0.250000 Na\n0.199324 0.800676 0.750000 Na\n0.800676 0.199324 0.250000 Na\n0.975343 0.632716 0.164847 H\n0.367284 0.024657 0.335153 H\n0.024657 0.367284 0.835153 H\n0.632716 0.975343 0.664847 H\n0.138351 0.629420 0.188858 H\n0.370580 0.861649 0.311142 H\n0.861649 0.370580 0.811142 H\n0.629420 0.138351 0.688858 H\n0.241158 0.504853 0.604461 H\n0.495147 0.758842 0.895539 H\n0.758842 0.495147 0.395539 H\n0.504853 0.241158 0.104461 H\n0.259590 0.495826 0.843279 H\n0.504174 0.740410 0.656721 H\n0.740410 0.504174 0.156721 H\n0.495826 0.259590 0.343279 H\n0.850286 0.701862 0.705111 C\n0.298138 0.149714 0.794889 C\n0.149714 0.298138 0.294889 C\n0.701862 0.850286 0.205111 C\n0.717108 0.552463 0.757411 S\n0.447537 0.282892 0.742589 S\n0.282892 0.447537 0.242589 S\n0.552463 0.717108 0.257411 S\n0.944920 0.811806 0.669770 N\n0.188194 0.055080 0.830230 N\n0.055080 0.188194 0.330230 N\n0.811806 0.944920 0.169770 N\n0.073852 0.700423 0.140458 O\n0.299577 0.926148 0.359542 O\n0.926148 0.299577 0.859542 O\n0.700423 0.073852 0.640458 O\n0.196928 0.529780 0.743332 O\n0.470220 0.803072 0.756668 O\n0.803072 0.470220 0.256668 O\n0.529780 0.196928 0.243332 O\n",
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],
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"volume_molar": 7.685791773396226,
"formula_full": "Na4 H16 C4 S4 N4 O8",
"formula_reduced": "NaH4CSNO2",
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"updated_at": "2021-11-28T01:37:21.437000Z",
"spacegroup": 15
},
{
"id": "mp-1233845",
"created_at": "2022-09-04T14:46:00.801925Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.749293 0.755919 0.514716\n4.190176 -7.259177 0.014573\n4.207029 -2.407889 -6.825312\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.329114 0.550424 0.550153 Mg\n0.016640 0.663763 0.659360 V\n0.447459 0.851977 0.853433 V\n0.996665 0.340111 0.328475 V\n0.507654 0.170875 0.165907 Co\n0.892102 0.034102 0.035963 Sn\n0.640152 0.452078 0.455241 Sn\n0.249704 0.242919 0.545503 P\n0.253197 0.962420 0.248380 P\n0.256041 0.538514 0.956341 P\n0.744241 0.472018 0.030956 P\n0.743858 0.031928 0.752219 P\n0.742463 0.755366 0.473775 P\n0.109091 0.138426 0.222576 O\n0.103640 0.528601 0.131141 O\n0.108525 0.232952 0.516243 O\n0.305991 0.051257 0.703011 O\n0.387537 0.290374 0.364836 O\n0.185401 0.409569 0.618643 O\n0.327893 0.929092 0.054658 O\n0.193404 0.782368 0.406941 O\n0.595757 0.639388 0.020473 O\n0.198577 0.612126 0.777249 O\n0.707045 0.281094 0.099379 O\n0.596173 0.018445 0.744812 O\n0.382552 0.970054 0.296374 O\n0.321616 0.686548 0.936548 O\n0.803753 0.450053 0.194511 O\n0.383640 0.348919 0.969483 O\n0.803722 0.194519 0.551087 O\n0.705734 0.098239 0.913783 O\n0.797907 0.552934 0.457464 O\n0.593655 0.754313 0.645209 O\n0.703345 0.912977 0.284262 O\n0.885067 0.777460 0.483315 O\n0.884869 0.487072 0.852209 O\n0.888674 0.857042 0.770400 O\n",
"nsites": 37,
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"elements": [
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"Co",
"Sn",
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],
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"density": 3.360257826222463,
"density_atomic": 0.07176480298049716,
"volume": 515.5730729178639,
"volume_molar": 8.391496262640866,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -286.89958463,
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"updated_at": "2021-11-28T01:37:20.359000Z",
"spacegroup": 1
},
{
"id": "mp-1223563",
"created_at": "2022-09-04T14:46:03.908771Z",
"structure_string": "K1 Mg3 Al1 Si3 O11 F1\n1.0\n5.372043 0.000000 0.000000\n-2.683152 4.690043 0.000000\n-1.034130 -1.525401 10.112496\nK Mg Al Si O F\n1 3 1 3 11 1\ndirect\n0.938132 0.938700 0.813229 K\n0.448027 0.448220 0.340981 Mg\n0.781297 0.116397 0.343133 Mg\n0.115586 0.774507 0.339927 Mg\n0.530384 0.201140 0.614007 Al\n0.203781 0.539556 0.619165 Si\n0.356357 0.689977 0.066870 Si\n0.690086 0.356542 0.067022 Si\n0.475747 0.143950 0.438502 O\n0.151149 0.488705 0.453939 O\n0.505069 0.004727 0.009875 O\n0.002268 0.505320 0.007840 O\n0.411691 0.739943 0.227414 O\n0.749295 0.411376 0.227500 O\n0.379546 0.879754 0.679177 O\n0.899124 0.390469 0.676022 O\n0.388117 0.400064 0.679385 O\n0.501221 0.502790 0.008529 O\n0.085604 0.083298 0.248373 O\n0.807517 0.804564 0.439109 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.7258581886236164,
"density_atomic": 0.07849741008885515,
"volume": 254.78547607317233,
"volume_molar": 7.67177000258128,
"formula_full": "K1 Mg3 Al1 Si3 O11 F1",
"formula_reduced": "KMg3AlSi3O11F",
"formula_anonymous": "ABCD3E3F11",
"energy": -145.09273171,
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"updated_at": "2021-11-28T01:37:19.205000Z",
"spacegroup": 1
},
{
"id": "mp-1199530",
"created_at": "2022-09-04T14:46:03.172966Z",
"structure_string": "Cu8 H96 C24 S24 I8 N48\n1.0\n14.440857 0.000000 0.000000\n0.000000 14.440857 0.000000\n0.000000 0.000000 14.383368\nCu H C S I N\n8 96 24 24 8 48\ndirect\n0.526337 0.862941 0.328901 Cu\n0.473663 0.137059 0.828901 Cu\n0.362941 0.973663 0.578901 Cu\n0.637059 0.026337 0.078901 Cu\n0.137059 0.473663 0.171099 Cu\n0.862941 0.526337 0.671099 Cu\n0.973663 0.362941 0.421099 Cu\n0.026337 0.637059 0.921099 Cu\n0.744206 0.917143 0.528344 H\n0.255794 0.082857 0.028344 H\n0.417143 0.755794 0.778344 H\n0.582857 0.244206 0.278344 H\n0.082857 0.255794 0.971656 H\n0.917143 0.744206 0.471656 H\n0.755794 0.417143 0.221656 H\n0.244206 0.582857 0.721656 H\n0.680318 0.862581 0.438059 H\n0.319682 0.137419 0.938059 H\n0.362581 0.819682 0.688059 H\n0.637419 0.180318 0.188059 H\n0.137419 0.319682 0.061941 H\n0.862581 0.680318 0.561941 H\n0.819682 0.362581 0.311941 H\n0.180318 0.637419 0.811941 H\n0.672170 0.991250 0.643395 H\n0.327830 0.008750 0.143395 H\n0.491250 0.827830 0.893395 H\n0.508750 0.172170 0.393395 H\n0.008750 0.327830 0.856605 H\n0.991250 0.672170 0.356605 H\n0.827830 0.491250 0.106605 H\n0.172170 0.508750 0.606605 H\n0.550321 0.998529 0.649198 H\n0.449679 0.001471 0.149198 H\n0.498529 0.949679 0.899198 H\n0.501471 0.050321 0.399198 H\n0.001471 0.449679 0.850802 H\n0.998529 0.550321 0.350802 H\n0.949679 0.498529 0.100802 H\n0.050321 0.501471 0.600802 H\n0.348382 0.734489 0.035053 H\n0.651618 0.265511 0.535053 H\n0.234489 0.151618 0.285053 H\n0.765511 0.848382 0.785053 H\n0.265511 0.651618 0.464947 H\n0.734489 0.348382 0.964947 H\n0.151618 0.234489 0.714947 H\n0.848382 0.765511 0.214947 H\n0.273782 0.787395 0.115069 H\n0.726218 0.212605 0.615069 H\n0.287395 0.226218 0.365069 H\n0.712605 0.773782 0.865069 H\n0.212605 0.726218 0.384931 H\n0.787395 0.273782 0.884931 H\n0.226218 0.287395 0.634931 H\n0.773782 0.712605 0.134931 H\n0.500352 0.713160 0.069447 H\n0.499648 0.286840 0.569447 H\n0.213160 0.999648 0.319447 H\n0.786840 0.000352 0.819447 H\n0.286840 0.499648 0.430553 H\n0.713160 0.500352 0.930553 H\n0.999648 0.213160 0.680553 H\n0.000352 0.786840 0.180553 H\n0.544803 0.749112 0.178468 H\n0.455197 0.250888 0.678468 H\n0.249112 0.955197 0.428468 H\n0.750888 0.044803 0.928468 H\n0.250888 0.455197 0.321532 H\n0.749112 0.544803 0.821532 H\n0.955197 0.249112 0.571532 H\n0.044803 0.750888 0.071532 H\n0.498376 0.569025 0.384984 H\n0.501624 0.430975 0.884984 H\n0.069025 0.001624 0.634984 H\n0.930975 0.998376 0.134984 H\n0.430975 0.501624 0.115016 H\n0.569025 0.498376 0.615016 H\n0.001624 0.069025 0.365016 H\n0.998376 0.930975 0.865016 H\n0.471407 0.682805 0.348429 H\n0.528593 0.317195 0.848429 H\n0.182805 0.028593 0.598429 H\n0.817195 0.971407 0.098429 H\n0.317195 0.528593 0.151571 H\n0.682805 0.471407 0.651571 H\n0.028593 0.182805 0.401571 H\n0.971407 0.817195 0.901571 H\n0.647640 0.520800 0.391620 H\n0.352360 0.479200 0.891620 H\n0.020800 0.852360 0.641620 H\n0.979200 0.147640 0.141620 H\n0.479200 0.352360 0.108380 H\n0.520800 0.647640 0.608380 H\n0.852360 0.020800 0.358380 H\n0.147640 0.979200 0.858380 H\n0.738276 0.597891 0.367314 H\n0.261724 0.402109 0.867314 H\n0.097891 0.761724 0.617314 H\n0.902109 0.238276 0.117314 H\n0.402109 0.261724 0.132686 H\n0.597891 0.738276 0.632686 H\n0.761724 0.097891 0.382686 H\n0.238276 0.902109 0.882686 H\n0.603192 0.930939 0.535200 C\n0.396808 0.069061 0.035200 C\n0.430939 0.896808 0.785200 C\n0.569061 0.103192 0.285200 C\n0.069061 0.396808 0.964800 C\n0.930939 0.603192 0.464800 C\n0.896808 0.430939 0.214800 C\n0.103192 0.569061 0.714800 C\n0.408006 0.776232 0.158164 C\n0.591994 0.223768 0.658164 C\n0.276232 0.091994 0.408164 C\n0.723768 0.908006 0.908164 C\n0.223768 0.591994 0.341836 C\n0.776232 0.408006 0.841836 C\n0.091994 0.276232 0.591836 C\n0.908006 0.723768 0.091836 C\n0.608926 0.653005 0.355092 C\n0.391074 0.346995 0.855092 C\n0.153005 0.891074 0.605092 C\n0.846995 0.108926 0.105092 C\n0.346995 0.391074 0.144908 C\n0.653005 0.608926 0.644908 C\n0.891074 0.153005 0.394908 C\n0.108926 0.846995 0.894908 C\n0.497037 0.906537 0.484367 S\n0.502963 0.093463 0.984367 S\n0.406537 0.002963 0.734367 S\n0.593463 0.997037 0.234367 S\n0.093463 0.502963 0.015633 S\n0.906537 0.497037 0.515633 S\n0.002963 0.406537 0.265633 S\n0.997037 0.593463 0.765633 S\n0.387503 0.826657 0.264482 S\n0.612497 0.173343 0.764482 S\n0.326657 0.112497 0.514482 S\n0.673343 0.887503 0.014482 S\n0.173343 0.612497 0.235518 S\n0.826657 0.387503 0.735518 S\n0.112497 0.326657 0.485518 S\n0.887503 0.673343 0.985518 S\n0.647621 0.758778 0.315185 S\n0.352379 0.241222 0.815185 S\n0.258778 0.852379 0.565185 S\n0.741222 0.147621 0.065185 S\n0.241222 0.352379 0.184815 S\n0.758778 0.647621 0.684815 S\n0.852379 0.258778 0.434815 S\n0.147621 0.741222 0.934815 S\n0.968602 0.864967 0.346252 I\n0.031398 0.135033 0.846252 I\n0.364967 0.531398 0.596252 I\n0.635033 0.468602 0.096252 I\n0.135033 0.031398 0.153748 I\n0.864967 0.968602 0.653748 I\n0.531398 0.364967 0.403748 I\n0.468602 0.635033 0.903748 I\n0.682489 0.905147 0.494684 N\n0.317511 0.094853 0.994684 N\n0.405147 0.817511 0.744684 N\n0.594853 0.182489 0.244684 N\n0.094853 0.317511 0.005316 N\n0.905147 0.682489 0.505316 N\n0.817511 0.405147 0.255316 N\n0.182489 0.594853 0.755316 N\n0.608633 0.976088 0.615823 N\n0.391367 0.023912 0.115823 N\n0.476088 0.891367 0.865823 N\n0.523912 0.108633 0.365823 N\n0.023912 0.391367 0.884177 N\n0.976088 0.608633 0.384177 N\n0.891367 0.476088 0.134177 N\n0.108633 0.523912 0.634177 N\n0.338587 0.767677 0.096902 N\n0.661413 0.232323 0.596902 N\n0.267677 0.161413 0.346902 N\n0.732323 0.838587 0.846902 N\n0.232323 0.661413 0.403098 N\n0.767677 0.338587 0.903098 N\n0.161413 0.267677 0.653098 N\n0.838587 0.732323 0.153098 N\n0.491202 0.744830 0.132553 N\n0.508798 0.255170 0.632553 N\n0.244830 0.008798 0.382553 N\n0.755170 0.991202 0.882553 N\n0.255170 0.508798 0.367447 N\n0.744830 0.491202 0.867447 N\n0.008798 0.244830 0.617447 N\n0.991202 0.755170 0.117447 N\n0.519197 0.633687 0.365596 N\n0.480803 0.366313 0.865596 N\n0.133687 0.980803 0.615596 N\n0.866313 0.019197 0.115596 N\n0.366313 0.480803 0.134404 N\n0.633687 0.519197 0.634404 N\n0.980803 0.133687 0.384404 N\n0.019197 0.866313 0.884404 N\n0.669857 0.586272 0.376015 N\n0.330143 0.413728 0.876015 N\n0.086272 0.830143 0.626015 N\n0.913728 0.169857 0.126015 N\n0.413728 0.330143 0.123985 N\n0.586272 0.669857 0.623985 N\n0.830143 0.086272 0.373985 N\n0.169857 0.913728 0.873985 N\n",
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"elements": [
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],
"chemical_system": "C-Cu-H-I-N-S",
"density": 1.8548669505079496,
"density_atomic": 0.06934526434722292,
"volume": 2999.483843027989,
"volume_molar": 8.684285533682834,
"formula_full": "Cu8 H96 C24 S24 I8 N48",
"formula_reduced": "CuH12C3S3IN6",
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"energy": -1174.19890748,
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"updated_at": "2021-11-28T01:37:19.763000Z",
"spacegroup": 96
},
{
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{
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{
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"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.942896 0.065102 0.000000\n0.063005 4.152112 0.000000\n0.000000 0.000000 11.698982\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.511360 0.511232 0.176099 Ba\n0.511360 0.511232 0.823901 Ba\n0.843559 0.839705 0.500000 Li\n0.434205 0.417784 0.500000 Sm\n0.004152 0.006445 0.000000 Co\n0.014587 0.016660 0.331866 Cu\n0.014587 0.016660 0.668134 Cu\n0.511353 0.989864 0.374743 O\n0.511353 0.989864 0.625257 O\n0.004413 0.003938 0.154673 O\n0.004413 0.003938 0.845327 O\n0.984139 0.511168 0.375047 O\n0.984139 0.511168 0.624954 O\n0.999711 0.503675 0.000000 O\n",
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"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
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}