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{
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{
"id": "mp-20764",
"created_at": "2022-09-04T14:42:47.535432Z",
"structure_string": "Yb2 Ce2 Se6\n1.0\n2.017853 -6.937151 0.000000\n2.017853 6.937151 0.000000\n0.000000 0.000000 9.661280\nYb Ce Se\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.248660 0.751340 0.750000 Ce\n0.751340 0.248660 0.250000 Ce\n0.105939 0.894061 0.250000 Se\n0.894061 0.105939 0.750000 Se\n0.649691 0.350309 0.570141 Se\n0.350309 0.649691 0.429859 Se\n0.649691 0.350309 0.929859 Se\n0.350309 0.649691 0.070141 Se\n",
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{
"id": "mp-754637",
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"structure_string": "Na2 Cu2 P4 O14\n1.0\n2.521671 8.432561 0.000000\n-2.521671 8.432561 0.000000\n0.000000 3.400978 7.998043\nNa Cu P O\n2 2 4 14\ndirect\n0.150195 0.446245 0.571844 Na\n0.446245 0.150195 0.071844 Na\n0.500544 0.503455 0.998758 Cu\n0.503455 0.500544 0.498758 Cu\n0.241475 0.940024 0.687494 P\n0.054454 0.768556 0.810339 P\n0.940024 0.241475 0.187494 P\n0.768556 0.054454 0.310339 P\n0.381678 0.795435 0.848714 O\n0.257805 0.571569 0.945749 O\n0.136871 0.196114 0.625219 O\n0.974945 0.026861 0.748543 O\n0.801704 0.867600 0.875477 O\n0.432508 0.743611 0.550865 O\n0.209913 0.616760 0.652330 O\n0.795435 0.381678 0.348714 O\n0.571569 0.257805 0.445749 O\n0.196114 0.136871 0.125219 O\n0.026861 0.974945 0.248543 O\n0.867600 0.801704 0.375477 O\n0.743611 0.432508 0.050865 O\n0.616760 0.209913 0.152330 O\n",
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"density": 2.5432574113386908,
"density_atomic": 0.06467866317281128,
"volume": 340.1430846092078,
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"formula_full": "Na2 Cu2 P4 O14",
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"updated_at": "2021-11-28T01:35:54.369000Z",
"spacegroup": 9
},
{
"id": "mp-626977",
"created_at": "2022-09-04T14:42:46.532058Z",
"structure_string": "Si20 H20 O30\n1.0\n9.226799 0.000000 0.000000\n4.586741 9.664316 0.000000\n4.590489 1.107436 11.067057\nSi H O\n20 20 30\ndirect\n0.327778 0.883476 0.105167 Si\n0.308038 0.624787 0.385205 Si\n0.676597 0.129866 0.884771 Si\n0.685943 0.384486 0.602515 Si\n0.878400 0.095321 0.262806 Si\n0.279743 0.391171 0.236732 Si\n0.092076 0.891406 0.734290 Si\n0.766075 0.597253 0.766583 Si\n0.645310 0.002376 0.202659 Si\n0.782852 0.505606 0.305687 Si\n0.399695 0.001327 0.807862 Si\n0.155457 0.500954 0.707682 Si\n0.635349 0.768094 0.460648 Si\n0.854032 0.738432 0.042259 Si\n0.367265 0.237923 0.543601 Si\n0.135019 0.262438 0.963773 Si\n0.871194 0.852397 0.529812 Si\n0.220632 0.651368 0.990237 Si\n0.139707 0.151341 0.487347 Si\n0.744821 0.350777 0.031612 Si\n0.139427 0.099225 0.127444 H\n0.179997 0.476376 0.419337 H\n0.904458 0.955824 0.912481 H\n0.641746 0.597079 0.626832 H\n0.092759 0.351057 0.188540 H\n0.365266 0.853910 0.685779 H\n0.358897 0.812592 0.935839 H\n0.130198 0.682937 0.572126 H\n0.619513 0.177061 0.073904 H\n0.894150 0.309506 0.432801 H\n0.454233 0.736359 0.237837 H\n0.570007 0.239516 0.735534 H\n0.888150 0.074010 0.460563 H\n0.429425 0.444513 0.040340 H\n0.088557 0.944438 0.536843 H\n0.575401 0.574140 0.961568 H\n0.428063 0.977300 0.389396 H\n0.768679 0.524522 0.113137 H\n0.591612 0.021748 0.617373 H\n0.209291 0.468943 0.896778 H\n0.122492 0.008010 0.166774 O\n0.204232 0.534713 0.342344 O\n0.911945 0.027967 0.842476 O\n0.711161 0.505859 0.663596 O\n0.816092 0.988305 0.233266 O\n0.077171 0.419636 0.238910 O\n0.263157 0.921357 0.737887 O\n0.964423 0.492748 0.738037 O\n0.713512 0.866669 0.126752 O\n0.733544 0.646571 0.363039 O\n0.250748 0.141797 0.865472 O\n0.292402 0.364463 0.630751 O\n0.809263 0.791558 0.451437 O\n0.027037 0.700498 0.085347 O\n0.186680 0.203603 0.582220 O\n0.945564 0.291901 0.953981 O\n0.298384 0.776059 0.018462 O\n0.111826 0.734486 0.487930 O\n0.665477 0.235828 0.987603 O\n0.908522 0.274583 0.515051 O\n0.338404 0.749477 0.246176 O\n0.664847 0.252394 0.743734 O\n0.908626 0.000589 0.414861 O\n0.326100 0.507229 0.092949 O\n0.076222 0.007282 0.589941 O\n0.677412 0.502231 0.916440 O\n0.548613 0.918764 0.354707 O\n0.774197 0.587858 0.158060 O\n0.477592 0.083689 0.662492 O\n0.182384 0.411368 0.860590 O\n",
"nsites": 70,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 1.7867272766616533,
"density_atomic": 0.07093224598460007,
"volume": 986.857232959993,
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"formula_full": "Si20 H20 O30",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -427.85310207,
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"updated_at": "2021-11-28T01:35:57.391000Z",
"spacegroup": 1
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{
"id": "mp-1112893",
"created_at": "2022-09-04T14:42:47.951919Z",
"structure_string": "Cs2 In1 As1 Br6\n1.0\n0.000000 5.756031 5.756031\n5.756031 0.000000 5.756031\n5.756031 5.756031 0.000000\nCs In As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 As\n0.765695 0.234305 0.234305 Br\n0.234305 0.234305 0.765695 Br\n0.234305 0.765695 0.765695 Br\n0.234305 0.765695 0.234305 Br\n0.765695 0.234305 0.765695 Br\n0.765695 0.765695 0.234305 Br\n",
"nsites": 10,
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"elements": [
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"In",
"As",
"Br"
],
"chemical_system": "As-Br-Cs-In",
"density": 4.070516290761492,
"density_atomic": 0.02621806474687961,
"volume": 381.4164049308852,
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"formula_full": "Cs2 In1 As1 Br6",
"formula_reduced": "Cs2InAsBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:49.727000Z",
"spacegroup": 225
},
{
"id": "mp-754027",
"created_at": "2022-09-04T14:42:46.686210Z",
"structure_string": "Na2 Sm2 O4\n1.0\n-2.359536 2.359536 5.395987\n2.359536 -2.359536 5.395987\n2.359536 2.359536 -5.395987\nNa Sm O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.219889 0.219889 0.000000 O\n0.530111 0.030111 0.500000 O\n0.969889 0.469889 0.500000 O\n0.780111 0.780111 0.000000 O\n",
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"Sm",
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"formula_full": "Na2 Sm2 O4",
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{
"id": "mp-1017510",
"created_at": "2022-09-04T14:42:48.368226Z",
"structure_string": "Mg2 Te2\n1.0\n2.122228 -3.675806 0.000000\n2.122228 3.675806 0.000000\n0.000000 0.000000 6.863667\nMg Te\n2 2\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
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"formula_full": "Mg2 Te2",
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{
"id": "mp-936504",
"created_at": "2022-09-04T14:42:46.520017Z",
"structure_string": "Ca2 La16 Se24\n1.0\n9.103526 0.000000 0.000000\n0.001991 9.103526 0.000000\n-4.537764 -4.536771 13.619974\nCa La Se\n2 16 24\ndirect\n0.450719 0.579954 0.166367 Ca\n0.579954 0.450719 0.666367 Ca\n0.744640 0.377596 0.001397 La\n0.039273 0.789970 0.083263 La\n0.413216 0.044376 0.334271 La\n0.119190 0.377412 0.251169 La\n0.704125 0.083809 0.166106 La\n0.910352 0.793105 0.333662 La\n0.701292 0.460502 0.415466 La\n0.122687 0.251111 0.500070 La\n0.083809 0.704125 0.666106 La\n0.789970 0.039273 0.583263 La\n0.377596 0.744640 0.501397 La\n0.369447 0.126733 0.748366 La\n0.793105 0.910352 0.833662 La\n0.453871 0.708354 0.918878 La\n0.251111 0.122687 0.000070 La\n0.044376 0.413216 0.834271 La\n0.948645 0.100307 0.051217 Se\n0.732590 0.734900 0.118485 Se\n0.091967 0.448790 0.050609 Se\n0.210405 0.718672 0.284727 Se\n0.062243 0.066955 0.282412 Se\n0.381383 0.880563 0.118473 Se\n0.776549 0.432518 0.216766 Se\n0.608039 0.766529 0.381521 Se\n0.426981 0.284624 0.217443 Se\n0.396062 0.400329 0.452562 Se\n0.762231 0.119524 0.383834 Se\n0.880563 0.381383 0.618473 Se\n0.734900 0.732590 0.618485 Se\n0.043337 0.550480 0.449365 Se\n0.448790 0.091967 0.550609 Se\n0.284624 0.426981 0.717443 Se\n0.100307 0.948645 0.551217 Se\n0.066955 0.062243 0.782412 Se\n0.432518 0.776549 0.716766 Se\n0.550480 0.043337 0.949365 Se\n0.400329 0.396062 0.952562 Se\n0.718672 0.210405 0.784727 Se\n0.119524 0.762231 0.883834 Se\n0.766529 0.608039 0.881521 Se\n",
"nsites": 42,
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"elements": [
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"formula_full": "Ca2 La16 Se24",
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{
"id": "mp-1194894",
"created_at": "2022-09-04T14:42:47.369080Z",
"structure_string": "Ca4 B10 H6 O22\n1.0\n-4.950334 -3.303066 2.291239\n4.950334 -3.303066 -2.291239\n4.996443 3.303066 10.239371\nCa B H O\n4 10 6 22\ndirect\n0.545585 0.644030 0.386234 Ca\n0.242205 0.840649 0.886234 Ca\n0.724100 0.545828 0.088814 Ca\n0.042986 0.364714 0.588814 Ca\n0.133663 0.448452 0.100088 B\n0.151635 0.966425 0.600088 B\n0.837630 0.011242 0.062994 B\n0.551752 0.225364 0.562994 B\n0.430233 0.895618 0.131913 B\n0.736295 0.701680 0.631913 B\n0.760996 0.851057 0.840527 B\n0.489470 0.079530 0.340527 B\n0.265791 0.171935 0.181412 B\n0.509477 0.915621 0.681412 B\n0.960538 0.825582 0.293804 H\n0.968222 0.333266 0.793804 H\n0.999559 0.584467 0.357494 H\n0.273026 0.357934 0.857494 H\n0.222191 0.692326 0.474614 H\n0.282288 0.252423 0.974614 H\n0.895643 0.263004 0.056007 O\n0.293003 0.160365 0.556007 O\n0.852174 0.656230 0.295385 O\n0.139156 0.443211 0.795385 O\n0.398901 0.099300 0.108447 O\n0.509147 0.709546 0.608447 O\n0.583476 0.855412 0.063113 O\n0.707701 0.479637 0.563113 O\n0.005577 0.010880 0.161530 O\n0.650650 0.155952 0.661530 O\n0.317319 0.417090 0.159576 O\n0.242486 0.842257 0.659576 O\n0.591703 0.923376 0.808533 O\n0.385157 0.216829 0.308533 O\n0.509818 0.918646 0.259515 O\n0.840869 0.749697 0.759515 O\n0.872984 0.884042 0.955332 O\n0.571291 0.082349 0.455332 O\n0.176614 0.671037 0.081906 O\n0.910870 0.905292 0.581906 O\n0.126666 0.543529 0.412582 O\n0.369054 0.285916 0.912582 O\n",
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"formula_full": "Ca4 B10 H6 O22",
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{
"id": "mp-1101818",
"created_at": "2022-09-04T14:42:47.372328Z",
"structure_string": "Ba2 La2 Ag2 Se6\n1.0\n2.203873 -7.182246 0.000000\n2.203873 7.182246 0.000000\n0.000000 0.000000 11.292947\nBa La Ag Se\n2 2 2 6\ndirect\n0.252559 0.747441 0.250000 Ba\n0.747441 0.252559 0.750000 Ba\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.532218 0.467782 0.250000 Ag\n0.467782 0.532218 0.750000 Ag\n0.640128 0.359871 0.441426 Se\n0.359872 0.640128 0.558574 Se\n0.640128 0.359871 0.058574 Se\n0.359872 0.640128 0.941426 Se\n0.921115 0.078885 0.250000 Se\n0.078885 0.921115 0.750000 Se\n",
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"volume": 357.50665121503613,
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"formula_full": "Ba2 La2 Ag2 Se6",
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{
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"created_at": "2022-09-04T14:42:46.165296Z",
"structure_string": "Li8 H12 Ru2\n1.0\n4.065640 -4.070731 0.000000\n4.065640 4.070731 0.000000\n-0.010189 0.000000 5.753275\nLi H Ru\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.864848 0.635152 0.250000 Li\n0.250000 0.864848 0.635152 Li\n0.635152 0.250000 0.864848 Li\n0.750000 0.135152 0.364848 Li\n0.364848 0.750000 0.135152 Li\n0.135152 0.364848 0.750000 Li\n0.211349 0.547601 0.440145 H\n0.440145 0.211349 0.547601 H\n0.547601 0.440145 0.211349 H\n0.940145 0.047601 0.711349 H\n0.711349 0.940145 0.047601 H\n0.047601 0.711349 0.940145 H\n0.788651 0.452399 0.559855 H\n0.559855 0.788651 0.452399 H\n0.452399 0.559855 0.788651 H\n0.059855 0.952399 0.288651 H\n0.288651 0.059855 0.952399 H\n0.952399 0.288651 0.059855 H\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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],
"chemical_system": "H-Li-Ru",
"density": 2.3522608310179374,
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"volume": 190.43486133308764,
"volume_molar": 5.212843366176978,
"formula_full": "Li8 H12 Ru2",
"formula_reduced": "Li4H6Ru",
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},
{
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"volume": 62.838680107695915,
"volume_molar": 12.614112559371893,
"formula_full": "Lu2 C1",
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"updated_at": "2021-11-28T01:35:54.042000Z",
"spacegroup": 166
},
{
"id": "mp-23837",
"created_at": "2022-09-04T14:42:48.838571Z",
"structure_string": "Nd1 H3 C3 O6\n1.0\n3.380749 -5.350121 0.000000\n3.380749 5.350121 0.000000\n-5.085953 0.000000 3.766475\nNd H C O\n1 3 3 6\ndirect\n0.860410 0.860410 0.860410 Nd\n0.722904 0.239027 0.239027 H\n0.239027 0.239027 0.722904 H\n0.239027 0.722904 0.239027 H\n0.474366 0.014839 0.474366 C\n0.014839 0.474366 0.474366 C\n0.474366 0.474366 0.014839 C\n0.147296 0.745708 0.745708 O\n0.450228 0.195795 0.450228 O\n0.450228 0.450228 0.195795 O\n0.745708 0.147296 0.745708 O\n0.745708 0.745708 0.147296 O\n0.195795 0.450228 0.450228 O\n",
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"elements": [
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"O"
],
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"density": 3.403843496637723,
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"volume": 136.2516020191872,
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"formula_full": "Nd1 H3 C3 O6",
"formula_reduced": "NdH3(CO2)3",
"formula_anonymous": "AB3C3D6",
"energy": -95.1441606,
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"updated_at": "2021-11-28T01:35:50.879000Z",
"spacegroup": 160
}
]
}