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{
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{
"id": "mp-1227379",
"created_at": "2022-09-04T14:42:47.694109Z",
"structure_string": "Ce2 Ni1 Sn4\n1.0\n2.263547 -8.605595 0.000000\n2.263547 8.605595 0.000000\n0.000000 0.000000 4.502254\nCe Ni Sn\n2 1 4\ndirect\n0.104586 0.895414 0.000000 Ce\n0.896263 0.103737 0.500000 Ce\n0.310534 0.689466 0.000000 Ni\n0.741800 0.258200 0.000000 Sn\n0.240934 0.759066 0.500000 Sn\n0.455373 0.544627 0.000000 Sn\n0.565910 0.434090 0.500000 Sn\n",
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{
"id": "mp-1245244",
"created_at": "2022-09-04T14:42:48.039046Z",
"structure_string": "Ga50 N50\n1.0\n11.846727 -0.157690 0.309897\n-0.161702 11.523321 0.326544\n0.320181 0.332375 11.513651\nGa N\n50 50\ndirect\n0.912576 0.950330 0.442881 Ga\n0.079485 0.753979 0.365536 Ga\n0.810366 0.833028 0.001841 Ga\n0.074016 0.839036 0.952377 Ga\n0.204641 0.218471 0.189824 Ga\n0.245009 0.851761 0.804733 Ga\n0.610824 0.771131 0.755421 Ga\n0.938862 0.162600 0.270251 Ga\n0.348829 0.124463 0.624882 Ga\n0.437595 0.109327 0.109190 Ga\n0.378105 0.869669 0.614157 Ga\n0.366047 0.905381 0.985408 Ga\n0.465405 0.305810 0.188645 Ga\n0.746900 0.395076 0.202627 Ga\n0.108290 0.150819 0.503311 Ga\n0.633041 0.006223 0.931478 Ga\n0.073659 0.990214 0.685231 Ga\n0.525938 0.516401 0.841254 Ga\n0.067877 0.779339 0.616704 Ga\n0.072589 0.406826 0.411680 Ga\n0.670971 0.952301 0.438624 Ga\n0.473749 0.375996 0.597186 Ga\n0.951976 0.572552 0.330847 Ga\n0.847599 0.236097 0.866755 Ga\n0.272703 0.295354 0.423121 Ga\n0.390219 0.689483 0.930447 Ga\n0.927142 0.625849 0.069077 Ga\n0.254487 0.510989 0.285168 Ga\n0.316005 0.710530 0.151273 Ga\n0.763180 0.120218 0.112555 Ga\n0.886560 0.414000 0.630595 Ga\n0.855571 0.154057 0.558391 Ga\n0.569290 0.033682 0.650262 Ga\n0.808533 0.704715 0.529999 Ga\n0.225181 0.929031 0.179582 Ga\n0.120206 0.571645 0.595732 Ga\n0.683773 0.499198 0.696533 Ga\n0.793453 0.929560 0.704338 Ga\n0.913523 0.703104 0.768732 Ga\n0.791417 0.762934 0.302045 Ga\n0.768429 0.428348 0.422670 Ga\n0.941766 0.307690 0.065639 Ga\n0.975206 0.902810 0.146175 Ga\n0.657516 0.253808 0.657573 Ga\n0.668290 0.663362 0.000574 Ga\n0.374157 0.634135 0.679066 Ga\n0.326846 0.756873 0.394651 Ga\n0.546308 0.766725 0.468448 Ga\n0.604987 0.329387 0.981589 Ga\n0.786001 0.490283 0.925227 Ga\n0.592423 0.205497 0.381869 N\n0.411593 0.184343 0.807630 N\n0.332892 0.022072 0.436487 N\n0.780537 0.000894 0.549110 N\n0.959323 0.796378 0.487374 N\n0.773510 0.758211 0.693771 N\n0.789528 0.302231 0.545733 N\n0.501864 0.742805 0.637494 N\n0.854592 0.008751 0.213189 N\n0.326187 0.410853 0.006987 N\n0.599054 0.388609 0.139389 N\n0.553813 0.681172 0.895406 N\n0.297751 0.556516 0.551197 N\n0.783116 0.536241 0.555032 N\n0.208423 0.348551 0.731673 N\n0.921875 0.025544 0.754730 N\n0.053020 0.242662 0.171962 N\n0.617531 0.739203 0.248935 N\n0.386085 0.263555 0.527201 N\n0.936219 0.735850 0.926919 N\n0.095509 0.616157 0.111595 N\n0.156827 0.694927 0.072663 N\n0.377006 0.156808 0.898864 N\n0.085752 0.891330 0.262382 N\n0.501639 0.509859 0.343235 N\n0.367431 0.562707 0.830082 N\n0.037105 0.434737 0.572301 N\n0.498419 0.985047 0.028334 N\n0.551775 0.468589 0.414211 N\n0.122744 0.544750 0.828924 N\n0.580561 0.703099 0.166808 N\n0.968491 0.113995 0.430705 N\n0.806169 0.938273 0.313865 N\n0.314411 0.586512 0.442097 N\n0.283096 0.082214 0.161056 N\n0.872390 0.756542 0.155182 N\n0.243134 0.363343 0.004402 N\n0.077361 0.493625 0.903430 N\n0.126041 0.117713 0.887382 N\n0.866168 0.466751 0.075143 N\n0.818034 0.245161 0.193846 N\n0.600544 0.120262 0.338998 N\n0.241667 0.032668 0.412943 N\n0.299946 0.368695 0.741758 N\n0.889036 0.138879 0.729058 N\n0.701750 0.160723 0.963977 N\n0.637460 0.942971 0.778142 N\n0.091127 0.206812 0.875262 N\n0.315200 0.335003 0.257430 N\n0.807839 0.393241 0.786268 N\n",
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"formula_full": "Ga50 N50",
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"spacegroup": 1
},
{
"id": "mp-1105216",
"created_at": "2022-09-04T14:42:46.324411Z",
"structure_string": "Li2 Ta2 O6\n1.0\n-3.798498 0.000000 -3.375600\n3.798498 0.000000 -3.375600\n0.000000 -5.682455 0.000000\nLi Ta O\n2 2 6\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.920597 0.079403 0.750000 Ta\n0.079403 0.920597 0.250000 Ta\n0.683085 0.316915 0.750000 O\n0.316915 0.683085 0.250000 O\n0.186772 0.186772 0.000000 O\n0.813228 0.813228 0.500000 O\n0.813228 0.813228 0.000000 O\n0.186772 0.186772 0.500000 O\n",
"nsites": 10,
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"elements": [
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"density": 5.375939422972849,
"density_atomic": 0.06862322415785484,
"volume": 145.72326093272562,
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"formula_full": "Li2 Ta2 O6",
"formula_reduced": "LiTaO3",
"formula_anonymous": "ABC3",
"energy": -87.01202891,
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"spacegroup": 63
},
{
"id": "mp-1094780",
"created_at": "2022-09-04T14:42:46.079379Z",
"structure_string": "Hf2 Mg2\n1.0\n3.160380 0.000000 0.000000\n0.000000 5.096788 0.000000\n0.000000 0.000000 5.372480\nHf Mg\n2 2\ndirect\n0.000000 0.750000 0.182806 Hf\n0.000000 0.250000 0.817194 Hf\n0.500000 0.250000 0.316787 Mg\n0.500000 0.750000 0.683213 Mg\n",
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"spacegroup": 51
},
{
"id": "mp-19990",
"created_at": "2022-09-04T14:42:47.697664Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n4.112467 0.000000 0.000000\n0.000000 4.112467 0.000000\n0.000000 0.000000 5.035613\nBa Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Ba1 Ti1 O3",
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},
{
"id": "mp-1201761",
"created_at": "2022-09-04T14:42:48.966075Z",
"structure_string": "Ba4 Cu4 Si8 O24\n1.0\n7.179647 0.000000 0.000000\n0.000000 7.179647 0.000000\n0.000000 0.000000 11.149594\nBa Cu Si O\n4 4 8 24\ndirect\n0.000000 0.500000 0.744387 Ba\n0.000000 0.500000 0.244387 Ba\n0.500000 0.000000 0.755613 Ba\n0.500000 0.000000 0.255613 Ba\n0.000000 0.000000 0.622031 Cu\n0.500000 0.500000 0.122031 Cu\n0.500000 0.500000 0.877969 Cu\n0.000000 0.000000 0.377969 Cu\n0.273827 0.273827 0.500000 Si\n0.726173 0.726173 0.500000 Si\n0.773827 0.226173 0.000000 Si\n0.226173 0.773827 0.000000 Si\n0.226173 0.226173 0.000000 Si\n0.773827 0.773827 0.000000 Si\n0.726173 0.273827 0.500000 Si\n0.273827 0.726173 0.500000 Si\n0.235258 0.500000 0.502719 O\n0.764742 0.500000 0.502719 O\n0.000000 0.264742 0.002719 O\n0.000000 0.735258 0.002719 O\n0.264742 0.000000 0.997281 O\n0.735258 0.000000 0.997281 O\n0.500000 0.235258 0.497281 O\n0.500000 0.764742 0.497281 O\n0.191454 0.806381 0.374585 O\n0.808546 0.193619 0.374585 O\n0.306381 0.308546 0.874585 O\n0.693619 0.691454 0.874585 O\n0.308546 0.693619 0.125415 O\n0.691454 0.306381 0.125415 O\n0.193619 0.191454 0.625415 O\n0.806381 0.808546 0.625415 O\n0.308546 0.306381 0.125415 O\n0.691454 0.693619 0.125415 O\n0.806381 0.191454 0.625415 O\n0.193619 0.808546 0.625415 O\n0.191454 0.193619 0.374585 O\n0.808546 0.806381 0.374585 O\n0.693619 0.308546 0.874585 O\n0.306381 0.691454 0.874585 O\n",
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"formula_full": "Ba4 Cu4 Si8 O24",
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{
"id": "mp-977059",
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"structure_string": "Mg1 Pd5\n1.0\n2.433032 -4.214135 0.000000\n2.433032 4.214135 0.000000\n0.000000 0.000000 4.582962\nMg Pd\n1 5\ndirect\n0.000000 0.000000 0.500000 Mg\n0.664572 0.000000 0.000000 Pd\n0.666667 0.333333 0.500000 Pd\n0.335428 0.335428 0.000000 Pd\n0.000000 0.664572 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n",
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{
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"created_at": "2022-09-04T14:42:46.329075Z",
"structure_string": "Sr4 Li4 B4 O12\n1.0\n6.707379 0.000000 0.000000\n0.000000 6.666752 0.000000\n0.000000 4.404944 6.554439\nSr Li B O\n4 4 4 12\ndirect\n0.380410 0.663275 0.629557 Sr\n0.880410 0.336725 0.870443 Sr\n0.619590 0.336725 0.370443 Sr\n0.119590 0.663275 0.129557 Sr\n0.096615 0.090979 0.308697 Li\n0.596615 0.909021 0.191303 Li\n0.903385 0.909021 0.691303 Li\n0.403385 0.090979 0.808697 Li\n0.628847 0.761157 0.926477 B\n0.128847 0.238843 0.573523 B\n0.371153 0.238843 0.073523 B\n0.871153 0.761157 0.426477 B\n0.398402 0.065391 0.282094 O\n0.294293 0.389085 0.506991 O\n0.705707 0.610915 0.493009 O\n0.205707 0.389085 0.006991 O\n0.489483 0.744606 0.064325 O\n0.989483 0.255394 0.435675 O\n0.510517 0.255394 0.935675 O\n0.010517 0.744606 0.564325 O\n0.601598 0.934609 0.717906 O\n0.101598 0.065391 0.782094 O\n0.794293 0.610915 0.993009 O\n0.898402 0.934609 0.217906 O\n",
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{
"id": "mp-1224815",
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"structure_string": "Ga1 Cu1 Te2\n1.0\n6.671761 -2.021972 0.000000\n6.671761 2.021972 0.000000\n6.058974 0.000000 3.448131\nGa Cu Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.255576 0.255576 0.255576 Te\n0.744424 0.744424 0.744424 Te\n",
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{
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"structure_string": "V2 Ni1 P1\n1.0\n3.539101 0.000000 0.000000\n0.000000 3.539101 0.000000\n0.000000 0.000000 3.828074\nV Ni P\n2 1 1\ndirect\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 P\n",
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{
"id": "mp-1187004",
"created_at": "2022-09-04T14:42:46.863283Z",
"structure_string": "Si1 Ge3\n1.0\n-1.988652 1.988652 4.693470\n1.988652 -1.988652 4.693470\n1.988652 1.988652 -4.693470\nSi Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Si",
"Ge"
],
"chemical_system": "Ge-Si",
"density": 5.502021638596982,
"density_atomic": 0.053875134960230164,
"volume": 74.24575368493724,
"volume_molar": 11.177959488074519,
"formula_full": "Si1 Ge3",
"formula_reduced": "SiGe3",
"formula_anonymous": "AB3",
"energy": -17.60988914,
"energy_per_atom": -4.402472285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.60988914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14Z",
"spacegroup": 139
},
{
"id": "mp-758504",
"created_at": "2022-09-04T14:42:49.774888Z",
"structure_string": "K4 Mg6 P8 H40 O48\n1.0\n6.649072 0.000000 0.000000\n0.000000 7.598299 0.000000\n0.000000 1.154726 20.509072\nK Mg P H O\n4 6 8 40 48\ndirect\n0.518608 0.761291 0.944075 K\n0.981392 0.761291 0.444075 K\n0.018608 0.238709 0.555925 K\n0.481392 0.238709 0.055925 K\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.446394 0.767079 0.764596 Mg\n0.053606 0.767079 0.264596 Mg\n0.946394 0.232921 0.735404 Mg\n0.553606 0.232921 0.235404 Mg\n0.720739 0.933963 0.645855 P\n0.779261 0.933963 0.145855 P\n0.673506 0.538212 0.653136 P\n0.173506 0.461788 0.846864 P\n0.826494 0.538212 0.153136 P\n0.326494 0.461788 0.346864 P\n0.220739 0.066037 0.854145 P\n0.279261 0.066037 0.354145 P\n0.322719 0.937412 0.614739 H\n0.177281 0.937412 0.114739 H\n0.069309 0.846139 0.709154 H\n0.844144 0.848851 0.809862 H\n0.206964 0.815644 0.569262 H\n0.430691 0.846139 0.209154 H\n0.655856 0.848851 0.309862 H\n0.293036 0.815644 0.069262 H\n0.006333 0.663798 0.953888 H\n0.565023 0.653200 0.527500 H\n0.826671 0.644404 0.802646 H\n0.493667 0.663798 0.453888 H\n0.097957 0.645427 0.737641 H\n0.934977 0.653200 0.027500 H\n0.673329 0.644404 0.302646 H\n0.402043 0.645427 0.237641 H\n0.079471 0.582967 0.611081 H\n0.298138 0.561729 0.582369 H\n0.420529 0.582967 0.111081 H\n0.798138 0.438271 0.917631 H\n0.201862 0.561729 0.082369 H\n0.579471 0.417033 0.888919 H\n0.701862 0.438271 0.417631 H\n0.920529 0.417033 0.388919 H\n0.597957 0.354573 0.762359 H\n0.326671 0.355596 0.697354 H\n0.065023 0.346800 0.972500 H\n0.902043 0.354573 0.262359 H\n0.506333 0.336202 0.546112 H\n0.173329 0.355596 0.197354 H\n0.434977 0.346800 0.472500 H\n0.993667 0.336202 0.046112 H\n0.706964 0.184356 0.930738 H\n0.344144 0.151149 0.690138 H\n0.569309 0.153861 0.790846 H\n0.793036 0.184356 0.430738 H\n0.155856 0.151149 0.190138 H\n0.930691 0.153861 0.290846 H\n0.822719 0.062588 0.885261 H\n0.677281 0.062588 0.385261 H\n0.396443 0.984955 0.818159 O\n0.703886 0.003534 0.574880 O\n0.519278 0.936601 0.682692 O\n0.103557 0.984955 0.318159 O\n0.264185 0.937496 0.570319 O\n0.796114 0.003534 0.074880 O\n0.980722 0.936601 0.182692 O\n0.235815 0.937496 0.070319 O\n0.941691 0.734906 0.987376 O\n0.746632 0.750656 0.810252 O\n0.169485 0.751870 0.719538 O\n0.789182 0.726382 0.644028 O\n0.558309 0.734906 0.487376 O\n0.753368 0.750656 0.310252 O\n0.330515 0.751870 0.219538 O\n0.710818 0.726382 0.144028 O\n0.345680 0.593808 0.839664 O\n0.157110 0.597525 0.570443 O\n0.536977 0.542070 0.713705 O\n0.154320 0.593808 0.339664 O\n0.048824 0.483606 0.909110 O\n0.548824 0.516394 0.590890 O\n0.342890 0.597525 0.070443 O\n0.963023 0.542070 0.213705 O\n0.036977 0.457930 0.786295 O\n0.657110 0.402475 0.929557 O\n0.451176 0.483606 0.409110 O\n0.951176 0.516394 0.090890 O\n0.845680 0.406192 0.660336 O\n0.463023 0.457930 0.286295 O\n0.842890 0.402475 0.429557 O\n0.654320 0.406192 0.160336 O\n0.289182 0.273618 0.855972 O\n0.669485 0.248130 0.780462 O\n0.246632 0.249344 0.689748 O\n0.441691 0.265094 0.512624 O\n0.210818 0.273618 0.355972 O\n0.830515 0.248130 0.280462 O\n0.253368 0.249344 0.189748 O\n0.058309 0.265094 0.012624 O\n0.764185 0.062504 0.929681 O\n0.019278 0.063399 0.817308 O\n0.203886 0.996466 0.925120 O\n0.735815 0.062504 0.429681 O\n0.896443 0.015045 0.681841 O\n0.480722 0.063399 0.317308 O\n0.296114 0.996466 0.425120 O\n0.603557 0.015045 0.181841 O\n",
"nsites": 106,
"nelements": 5,
"elements": [
"K",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-O-P",
"density": 2.176817616182727,
"density_atomic": 0.10230160333870292,
"volume": 1036.151893426854,
"volume_molar": 5.886653349959467,
"formula_full": "K4 Mg6 P8 H40 O48",
"formula_reduced": "K2Mg3P4(H5O6)4",
"formula_anonymous": "A2B3C4D20E24",
"energy": -640.5586677,
"energy_per_atom": -6.043006299056604,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.5826677,
"band_gap": 4.9917,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.71e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.925000Z",
"spacegroup": 14
}
]
}