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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10398",
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"results": [
{
"id": "mp-863756",
"created_at": "2022-09-04T14:43:05.587858Z",
"structure_string": "K4 Mn6 P8 H8 O24\n1.0\n5.507350 0.000000 0.000247\n2.752613 1.588699 -23.965464\n-2.753675 4.769502 0.000106\nK Mn P H O\n4 6 8 8 24\ndirect\n0.186619 0.219397 0.593337 K\n0.186622 0.719401 0.093335 K\n0.813340 0.280628 0.906655 K\n0.813384 0.780582 0.406669 K\n0.915490 0.626677 0.457778 Mn\n0.084505 0.373349 0.542240 Mn\n0.084563 0.873293 0.042244 Mn\n0.000137 0.999794 0.000071 Mn\n0.000215 0.499901 0.500194 Mn\n0.915238 0.127068 0.957614 Mn\n0.303895 0.044138 0.651946 P\n0.303945 0.544097 0.151991 P\n0.696077 0.455900 0.848039 P\n0.696101 0.955842 0.348031 P\n0.558527 0.162062 0.279284 P\n0.558581 0.661998 0.779320 P\n0.441436 0.337976 0.220692 P\n0.441430 0.837990 0.720679 P\n0.656880 0.014686 0.328428 H\n0.656862 0.514712 0.828424 H\n0.343131 0.485273 0.171578 H\n0.343092 0.985327 0.671555 H\n0.597673 0.103312 0.298864 H\n0.597699 0.603274 0.798878 H\n0.402303 0.396697 0.201127 H\n0.402295 0.896715 0.701120 H\n0.135940 0.061417 0.802620 O\n0.136020 0.561407 0.302579 O\n0.135927 0.061413 0.333315 O\n0.136014 0.561404 0.833466 O\n0.605265 0.061419 0.802629 O\n0.605168 0.561407 0.302589 O\n0.394870 0.438568 0.697435 O\n0.394958 0.938488 0.197469 O\n0.863991 0.438573 0.166531 O\n0.864015 0.938488 0.666497 O\n0.863982 0.438570 0.697440 O\n0.864009 0.938486 0.197471 O\n0.700277 0.181158 0.581854 O\n0.700432 0.681028 0.082003 O\n0.700260 0.181151 0.118444 O\n0.700398 0.681023 0.618455 O\n0.236893 0.181164 0.118490 O\n0.236910 0.681039 0.618497 O\n0.763139 0.318950 0.381529 O\n0.763097 0.818943 0.881501 O\n0.299596 0.318959 0.381566 O\n0.299626 0.818952 0.881532 O\n0.299565 0.318956 0.917975 O\n0.299601 0.818950 0.418017 O\n",
"nsites": 50,
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"elements": [
"K",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mn-O-P",
"density": 2.969809380840334,
"density_atomic": 0.07942639062880236,
"volume": 629.5136868761165,
"volume_molar": 7.5820400654290765,
"formula_full": "K4 Mn6 P8 H8 O24",
"formula_reduced": "K2Mn3P4(HO3)4",
"formula_anonymous": "A2B3C4D4E12",
"energy": -355.74091502,
"energy_per_atom": -7.1148183004,
"energy_above_hull": null,
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"energy_uncorrected": -327.81291502,
"band_gap": 3.9518,
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"is_magnetic": true,
"total_magnetization": 0.0022663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.392000Z",
"spacegroup": 166
},
{
"id": "mp-1224774",
"created_at": "2022-09-04T14:43:05.594713Z",
"structure_string": "La18 Ga10 S42\n1.0\n8.049183 -8.734923 0.000000\n8.049183 8.734923 0.000000\n-1.429902 0.000000 11.791675\nLa Ga S\n18 10 42\ndirect\n0.905580 0.075055 0.281091 La\n0.563173 0.734817 0.943159 La\n0.243771 0.411151 0.619196 La\n0.734817 0.943159 0.563173 La\n0.411151 0.619196 0.243771 La\n0.075055 0.281091 0.905580 La\n0.619196 0.243771 0.411151 La\n0.281091 0.905580 0.075055 La\n0.943159 0.563173 0.734817 La\n0.767377 0.601730 0.391734 La\n0.431181 0.259188 0.051077 La\n0.106944 0.936375 0.731565 La\n0.936375 0.731565 0.106944 La\n0.601730 0.391734 0.767377 La\n0.259188 0.051077 0.431181 La\n0.051077 0.431181 0.259188 La\n0.731565 0.106944 0.936375 La\n0.391734 0.767377 0.601730 La\n0.113010 0.778323 0.448015 Ga\n0.778323 0.448015 0.113010 Ga\n0.448015 0.113010 0.778323 Ga\n0.278312 0.613241 0.948048 Ga\n0.948048 0.278312 0.613241 Ga\n0.613241 0.948048 0.278312 Ga\n0.143761 0.143761 0.143761 Ga\n0.840115 0.840115 0.840115 Ga\n0.340175 0.340175 0.340175 Ga\n0.643496 0.643496 0.643496 Ga\n0.325527 0.992045 0.658193 S\n0.992045 0.658193 0.325527 S\n0.658193 0.325527 0.992045 S\n0.158105 0.492077 0.825672 S\n0.825672 0.158105 0.492077 S\n0.492077 0.825672 0.158105 S\n0.201036 0.668489 0.112711 S\n0.868300 0.328498 0.779624 S\n0.533860 0.007331 0.440310 S\n0.328498 0.779624 0.868300 S\n0.007331 0.440310 0.533860 S\n0.668489 0.112711 0.201036 S\n0.440310 0.533860 0.007331 S\n0.112711 0.201036 0.668489 S\n0.779624 0.868300 0.328498 S\n0.287604 0.813294 0.378002 S\n0.949300 0.491614 0.041080 S\n0.619814 0.151589 0.707831 S\n0.151589 0.707831 0.619814 S\n0.813294 0.378002 0.287604 S\n0.491614 0.041080 0.949300 S\n0.041080 0.949300 0.491614 S\n0.707831 0.619814 0.151589 S\n0.378002 0.287604 0.813294 S\n0.219948 0.343249 0.116021 S\n0.883271 0.013715 0.772255 S\n0.564243 0.698079 0.455340 S\n0.013715 0.772255 0.883271 S\n0.698079 0.455340 0.564243 S\n0.343249 0.116021 0.219948 S\n0.455340 0.564243 0.698079 S\n0.116021 0.219948 0.343249 S\n0.772255 0.883271 0.013715 S\n0.080223 0.947426 0.190397 S\n0.732814 0.609489 0.836854 S\n0.396737 0.265461 0.506922 S\n0.265461 0.506922 0.396737 S\n0.947426 0.190397 0.080223 S\n0.609489 0.836854 0.732814 S\n0.836854 0.732814 0.609489 S\n0.506922 0.396737 0.265461 S\n0.190397 0.080223 0.947426 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"La",
"Ga",
"S"
],
"chemical_system": "Ga-La-S",
"density": 4.55088376492646,
"density_atomic": 0.042216445226092594,
"volume": 1658.121606997249,
"volume_molar": 14.264916735049765,
"formula_full": "La18 Ga10 S42",
"formula_reduced": "La9Ga5S21",
"formula_anonymous": "A5B9C21",
"energy": -429.89575452,
"energy_per_atom": -6.141367921714286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -408.76975452,
"band_gap": 1.6878000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.667000Z",
"spacegroup": 146
},
{
"id": "mp-1179841",
"created_at": "2022-09-04T14:43:06.849893Z",
"structure_string": "P8 Pb8\n1.0\n6.061217 0.000000 0.000000\n0.000000 5.799615 0.000000\n0.000000 4.998151 11.731973\nP Pb\n8 8\ndirect\n0.842542 0.183968 0.079234 P\n0.657458 0.183968 0.579234 P\n0.157458 0.816032 0.920766 P\n0.342542 0.816032 0.420766 P\n0.651914 0.323971 0.921133 P\n0.848086 0.323971 0.421133 P\n0.348086 0.676029 0.078867 P\n0.151914 0.676029 0.578867 P\n0.362291 0.129227 0.134910 Pb\n0.137709 0.129227 0.634910 Pb\n0.637709 0.870773 0.865090 Pb\n0.862291 0.870773 0.365090 Pb\n0.869304 0.639725 0.134827 Pb\n0.630696 0.639725 0.634827 Pb\n0.130696 0.360275 0.865173 Pb\n0.369304 0.360275 0.365173 Pb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"P",
"Pb"
],
"chemical_system": "P-Pb",
"density": 7.6719002771733615,
"density_atomic": 0.03879626621658449,
"volume": 412.4108209454542,
"volume_molar": 15.52247509175426,
"formula_full": "P8 Pb8",
"formula_reduced": "PPb",
"formula_anonymous": "AB",
"energy": -70.7468428,
"energy_per_atom": -4.421677675,
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"updated_at": "2021-11-28T01:36:03.703000Z",
"spacegroup": 14
},
{
"id": "mp-19006",
"created_at": "2022-09-04T14:43:07.867578Z",
"structure_string": "Mn2 O2\n1.0\n-2.768974 -0.000050 -1.598707\n1.845949 -2.610658 -0.000023\n-3.647220 -2.579038 3.119833\nMn O\n2 2\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.750000 0.750000 O\n0.500000 0.250000 0.250000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 5.1907082530856865,
"density_atomic": 0.08813166517338825,
"volume": 45.386638186518894,
"volume_molar": 6.833118094560199,
"formula_full": "Mn2 O2",
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"energy": -36.13675741,
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"updated_at": "2021-11-28T01:36:04.987000Z",
"spacegroup": 225
},
{
"id": "mp-13772",
"created_at": "2022-09-04T14:43:07.924495Z",
"structure_string": "Li12 Pr8 B12 O36\n1.0\n14.277516 0.000000 0.000000\n0.000000 5.885636 0.000000\n0.000000 3.730445 8.703034\nLi Pr B O\n12 8 12 36\ndirect\n0.888246 0.948489 0.208069 Li\n0.388246 0.051511 0.291931 Li\n0.111754 0.051511 0.791931 Li\n0.611754 0.948489 0.708069 Li\n0.834710 0.425040 0.003403 Li\n0.334710 0.574960 0.496597 Li\n0.165290 0.574960 0.996597 Li\n0.665290 0.425040 0.503403 Li\n0.785092 0.579772 0.210773 Li\n0.285092 0.420228 0.289227 Li\n0.214908 0.420228 0.789227 Li\n0.714908 0.579772 0.710773 Li\n0.502926 0.653227 0.158932 Pr\n0.002926 0.346773 0.341068 Pr\n0.497074 0.346773 0.841068 Pr\n0.997074 0.653227 0.658932 Pr\n0.663974 0.058355 0.307989 Pr\n0.163974 0.941645 0.192011 Pr\n0.336026 0.941645 0.692011 Pr\n0.836026 0.058355 0.807989 Pr\n0.984988 0.736129 0.013814 B\n0.484988 0.263871 0.486186 B\n0.015012 0.263871 0.986186 B\n0.515012 0.736129 0.513814 B\n0.677159 0.113639 0.983138 B\n0.177159 0.886361 0.516862 B\n0.322841 0.886361 0.016862 B\n0.822841 0.113639 0.483138 B\n0.663550 0.615228 0.971691 B\n0.163550 0.384772 0.528309 B\n0.336450 0.384772 0.028309 B\n0.836450 0.615228 0.471691 B\n0.897257 0.690336 0.080785 O\n0.397257 0.309664 0.419215 O\n0.102743 0.309664 0.919215 O\n0.602743 0.690336 0.580785 O\n0.506849 0.842566 0.354806 O\n0.006849 0.157434 0.145194 O\n0.493151 0.157434 0.645194 O\n0.993151 0.842566 0.854806 O\n0.564601 0.322987 0.394163 O\n0.064601 0.677013 0.105837 O\n0.435399 0.677013 0.605837 O\n0.935399 0.322987 0.894163 O\n0.669682 0.212571 0.823740 O\n0.169682 0.787429 0.676260 O\n0.330318 0.787429 0.176260 O\n0.830318 0.212571 0.323740 O\n0.762476 0.094203 0.055482 O\n0.262476 0.905797 0.444518 O\n0.237524 0.905797 0.944518 O\n0.737524 0.094203 0.555482 O\n0.595185 0.042451 0.069411 O\n0.095185 0.957549 0.430589 O\n0.404815 0.957549 0.930589 O\n0.904815 0.042451 0.569411 O\n0.742159 0.681782 0.878982 O\n0.242159 0.318218 0.621018 O\n0.257841 0.318218 0.121018 O\n0.757841 0.681782 0.378982 O\n0.574679 0.662914 0.906751 O\n0.074679 0.337086 0.593249 O\n0.425321 0.337086 0.093249 O\n0.925321 0.662914 0.406751 O\n0.668771 0.504766 0.130791 O\n0.168771 0.495234 0.369209 O\n0.331229 0.495234 0.869209 O\n0.831229 0.504766 0.630791 O\n",
"nsites": 68,
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"elements": [
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"Pr",
"B",
"O"
],
"chemical_system": "B-Li-O-Pr",
"density": 4.350985264254556,
"density_atomic": 0.09298056429321905,
"volume": 731.3356346769252,
"volume_molar": 6.476773727688795,
"formula_full": "Li12 Pr8 B12 O36",
"formula_reduced": "Li3Pr2(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -529.46313852,
"energy_per_atom": -7.786222625294118,
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"spacegroup": 14
},
{
"id": "mp-707319",
"created_at": "2022-09-04T14:43:05.596856Z",
"structure_string": "Bi2 H6 Ru6 C18 O18\n1.0\n8.323669 0.000000 0.000000\n-3.395353 -8.741631 0.000000\n-3.945512 1.044411 -12.011946\nBi H Ru C O\n2 6 6 18 18\ndirect\n0.492845 0.215087 0.597149 Bi\n0.507155 0.784913 0.402851 Bi\n0.507489 0.145491 0.858825 H\n0.492511 0.854509 0.141175 H\n0.343143 0.314252 0.794720 H\n0.656857 0.685748 0.205280 H\n0.662247 0.406091 0.852899 H\n0.337753 0.593909 0.147101 H\n0.298483 0.119784 0.749255 Ru\n0.701517 0.880216 0.250745 Ru\n0.709325 0.240827 0.820908 Ru\n0.290675 0.759173 0.179092 Ru\n0.508537 0.453297 0.734640 Ru\n0.491463 0.546703 0.265360 Ru\n0.212746 0.092672 0.875988 C\n0.787254 0.907328 0.124012 C\n0.080422 0.110275 0.638225 C\n0.919578 0.889725 0.361775 C\n0.264856 0.912536 0.712773 C\n0.735144 0.087464 0.287227 C\n0.726197 0.050109 0.792242 C\n0.273803 0.949891 0.207758 C\n0.827518 0.271572 0.980825 C\n0.172482 0.728428 0.019175 C\n0.916623 0.357144 0.778411 C\n0.083377 0.642856 0.221589 C\n0.698663 0.600382 0.689993 C\n0.301337 0.399618 0.310007 C\n0.505944 0.579913 0.850421 C\n0.494056 0.420087 0.149579 C\n0.320770 0.484051 0.614557 C\n0.679230 0.515949 0.385443 C\n0.153292 0.076390 0.948992 O\n0.846708 0.923610 0.051008 O\n0.944578 0.107230 0.573448 O\n0.055422 0.892770 0.426552 O\n0.245719 0.786462 0.693427 O\n0.754281 0.213538 0.306573 O\n0.736646 0.933253 0.776635 O\n0.263354 0.066747 0.223365 O\n0.907350 0.290370 0.075542 O\n0.092650 0.709630 0.924458 O\n0.043323 0.431112 0.753872 O\n0.956677 0.568888 0.246128 O\n0.815238 0.692262 0.665069 O\n0.184762 0.307738 0.334931 O\n0.495497 0.654178 0.917119 O\n0.504503 0.345822 0.082881 O\n0.205740 0.502868 0.542804 O\n0.794260 0.497132 0.457196 O\n",
"nsites": 50,
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"elements": [
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"H",
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"C",
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],
"chemical_system": "Bi-C-H-O-Ru",
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"volume": 874.0185357133175,
"volume_molar": 10.52692529782937,
"formula_full": "Bi2 H6 Ru6 C18 O18",
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"energy": -381.36180627,
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"spacegroup": 2
},
{
"id": "mp-1186008",
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"structure_string": "Na6 Tc2\n1.0\n3.341003 -5.786786 0.000000\n3.341003 5.786786 0.000000\n0.000000 0.000000 5.483324\nNa Tc\n6 2\ndirect\n0.175627 0.351255 0.250000 Na\n0.648745 0.824373 0.250000 Na\n0.175627 0.824373 0.250000 Na\n0.824373 0.648745 0.750000 Na\n0.351255 0.175627 0.750000 Na\n0.824373 0.175627 0.750000 Na\n0.333333 0.666667 0.750000 Tc\n0.666667 0.333333 0.250000 Tc\n",
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"formula_full": "Na6 Tc2",
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{
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.065060 0.000000 0.000000\n1.605471 5.687437 0.000000\n1.764254 1.087852 7.452261\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.992399 0.669661 0.334768 Li\n0.007601 0.330339 0.665232 Li\n0.503849 0.837625 0.169696 Li\n0.000000 0.000000 0.000000 Li\n0.496151 0.162375 0.830304 Li\n0.500000 0.000000 0.500000 Li\n0.000433 0.838906 0.664610 Mn\n0.999567 0.161094 0.335390 Mn\n0.502232 0.324132 0.174279 Co\n0.000000 0.500000 0.000000 Co\n0.497768 0.675868 0.825721 Co\n0.218011 0.852561 0.423935 O\n0.763605 0.015854 0.253195 O\n0.752423 0.674140 0.603353 O\n0.239200 0.171191 0.096123 O\n0.745221 0.349917 0.932346 O\n0.233966 0.525862 0.744243 O\n0.781989 0.147439 0.576065 O\n0.247577 0.325860 0.396647 O\n0.236395 0.984146 0.746805 O\n0.766034 0.474138 0.255757 O\n0.254779 0.650083 0.067654 O\n0.760800 0.828809 0.903877 O\n",
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}