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{
"id": "mp-15222",
"created_at": "2022-09-04T14:40:54.173432Z",
"structure_string": "Rb4 Nb2 Cu2 Se8\n1.0\n0.000000 7.138794 12.584768\n2.901092 0.000000 12.584768\n2.901092 7.138794 0.000000\nRb Nb Cu Se\n4 2 2 8\ndirect\n0.821230 0.821230 0.178770 Rb\n0.178770 0.178770 0.821230 Rb\n0.071230 0.071230 0.428770 Rb\n0.428770 0.428770 0.071230 Rb\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Cu\n0.711183 0.399228 0.092117 Se\n0.797472 0.092117 0.399228 Se\n0.092117 0.797472 0.711183 Se\n0.399228 0.711183 0.797472 Se\n0.157883 0.452528 0.538817 Se\n0.850772 0.538817 0.452528 Se\n0.452528 0.157883 0.850772 Se\n0.538817 0.850772 0.157883 Se\n",
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{
"id": "mp-22320",
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"structure_string": "Ga1 Ru1\n1.0\n3.030010 0.000000 0.000000\n0.000000 3.030010 0.000000\n0.000000 0.000000 3.030010\nGa Ru\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ru\n",
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"spacegroup": 221
},
{
"id": "mp-866287",
"created_at": "2022-09-04T14:40:26.655605Z",
"structure_string": "Dy1 Sn1 Au2\n1.0\n0.000000 3.525345 3.525345\n3.525345 0.000000 3.525345\n3.525345 3.525345 0.000000\nDy Sn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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"density": 12.794110159649449,
"density_atomic": 0.045648353938824264,
"volume": 87.6263798112109,
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"formula_full": "Dy1 Sn1 Au2",
"formula_reduced": "DySnAu2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:58.346000Z",
"spacegroup": 225
},
{
"id": "mp-570869",
"created_at": "2022-09-04T14:40:31.277094Z",
"structure_string": "Li2 Nb6 In2 Cl18\n1.0\n9.081729 -0.016100 -2.439228\n-2.393288 7.888979 -4.640954\n0.025551 0.029704 9.471208\nLi Nb In Cl\n2 6 2 18\ndirect\n0.617971 0.048023 0.188707 Li\n0.382029 0.951977 0.811293 Li\n0.139468 0.571377 0.246663 Nb\n0.860532 0.428623 0.753337 Nb\n0.132251 0.345257 0.892413 Nb\n0.857814 0.299535 0.978797 Nb\n0.867749 0.654743 0.107587 Nb\n0.142186 0.700465 0.021203 Nb\n0.343021 0.268031 0.484317 In\n0.656979 0.731969 0.515683 In\n0.002741 0.652117 0.734319 Cl\n0.679891 0.598171 0.834092 Cl\n0.332586 0.962557 0.057087 Cl\n0.987794 0.081750 0.849461 Cl\n0.008175 0.762989 0.416082 Cl\n0.670032 0.336701 0.439177 Cl\n0.322236 0.555376 0.900323 Cl\n0.320109 0.401829 0.165908 Cl\n0.299891 0.154532 0.752115 Cl\n0.997259 0.347883 0.265681 Cl\n0.677764 0.444624 0.099677 Cl\n0.669210 0.176547 0.681695 Cl\n0.700109 0.845468 0.247885 Cl\n0.012206 0.918250 0.150539 Cl\n0.991825 0.237011 0.583918 Cl\n0.329968 0.663299 0.560823 Cl\n0.667414 0.037443 0.942913 Cl\n0.330790 0.823453 0.318305 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Nb",
"In",
"Cl"
],
"chemical_system": "Cl-In-Li-Nb",
"density": 3.5136217689530684,
"density_atomic": 0.04116895729253911,
"volume": 680.1240993556651,
"volume_molar": 14.627868073528715,
"formula_full": "Li2 Nb6 In2 Cl18",
"formula_reduced": "LiNb3InCl9",
"formula_anonymous": "ABC3D9",
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"spacegroup": 2
},
{
"id": "mp-1186178",
"created_at": "2022-09-04T14:40:25.199094Z",
"structure_string": "Na1 Tb3\n1.0\n0.000000 3.991094 3.991094\n3.991094 0.000000 3.991094\n3.991094 3.991094 0.000000\nNa Tb\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Tb\n",
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"elements": [
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"Tb"
],
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"density": 6.526942427356606,
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"volume": 127.14692619127251,
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"formula_full": "Na1 Tb3",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:58.340000Z",
"spacegroup": 225
},
{
"id": "mp-723043",
"created_at": "2022-09-04T14:40:57.843295Z",
"structure_string": "K4 Te2 H12 Se2 O20\n1.0\n3.266117 5.876187 0.000000\n-3.266117 5.876187 0.000000\n0.000000 4.084674 13.498516\nK Te H Se O\n4 2 12 2 20\ndirect\n0.135164 0.564759 0.144432 K\n0.435241 0.864836 0.355568 K\n0.864836 0.435241 0.855568 K\n0.564759 0.135164 0.644432 K\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.880807 0.925261 0.432971 H\n0.074739 0.119193 0.067029 H\n0.119193 0.074739 0.567029 H\n0.925261 0.880807 0.932971 H\n0.942587 0.375106 0.363596 H\n0.624894 0.057413 0.136404 H\n0.057413 0.624894 0.636404 H\n0.375106 0.942587 0.863596 H\n0.379511 0.404906 0.390992 H\n0.595094 0.620489 0.109008 H\n0.620489 0.595094 0.609008 H\n0.404906 0.379511 0.890992 H\n0.779170 0.220830 0.250000 Se\n0.220830 0.779170 0.750000 Se\n0.711198 0.484084 0.557646 O\n0.515916 0.288802 0.942354 O\n0.288802 0.515916 0.442354 O\n0.484084 0.711198 0.057646 O\n0.063054 0.476137 0.632797 O\n0.523863 0.936946 0.867203 O\n0.936946 0.523863 0.367203 O\n0.476137 0.063054 0.132797 O\n0.815312 0.844672 0.491442 O\n0.155328 0.184688 0.008558 O\n0.184688 0.155328 0.508558 O\n0.844672 0.815312 0.991442 O\n0.513741 0.247896 0.298961 O\n0.752104 0.486259 0.201039 O\n0.486259 0.752104 0.701039 O\n0.247896 0.513741 0.798961 O\n0.892489 0.045586 0.161637 O\n0.954414 0.107511 0.338363 O\n0.107511 0.954414 0.838363 O\n0.045586 0.892489 0.661637 O\n",
"nsites": 40,
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"elements": [
"K",
"Te",
"H",
"Se",
"O"
],
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"density": 2.8894683213830046,
"density_atomic": 0.0771998797463926,
"volume": 518.1355221200215,
"volume_molar": 7.800712617407158,
"formula_full": "K4 Te2 H12 Se2 O20",
"formula_reduced": "K2TeH6SeO10",
"formula_anonymous": "ABC2D6E10",
"energy": -217.29144913,
"energy_per_atom": -5.43228622825,
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"updated_at": "2021-11-28T01:34:58.339000Z",
"spacegroup": 15
},
{
"id": "mp-1214228",
"created_at": "2022-09-04T14:40:55.039022Z",
"structure_string": "Ba2 Zr2 Si6 O18\n1.0\n3.435037 -5.949658 0.000000\n3.435037 5.949658 0.000000\n0.000000 0.000000 10.205475\nBa Zr Si O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.391423 0.446386 0.250000 Si\n0.553614 0.945037 0.250000 Si\n0.391423 0.945037 0.750000 Si\n0.054963 0.608577 0.250000 Si\n0.553614 0.608577 0.750000 Si\n0.054963 0.446386 0.750000 Si\n0.915678 0.591002 0.117160 O\n0.408998 0.324676 0.117160 O\n0.915678 0.591002 0.382840 O\n0.915678 0.324676 0.617160 O\n0.675324 0.084322 0.117160 O\n0.408998 0.324676 0.382840 O\n0.408998 0.084322 0.617160 O\n0.915678 0.324676 0.882840 O\n0.675324 0.084322 0.382840 O\n0.408998 0.084322 0.882840 O\n0.675324 0.591002 0.617160 O\n0.675324 0.591002 0.882840 O\n0.138877 0.421447 0.250000 O\n0.578553 0.717430 0.250000 O\n0.138877 0.717430 0.750000 O\n0.282570 0.861123 0.250000 O\n0.578553 0.861123 0.750000 O\n0.282570 0.421447 0.750000 O\n",
"nsites": 28,
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],
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"density": 3.6368094302017155,
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"formula_full": "Ba2 Zr2 Si6 O18",
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{
"id": "mp-865228",
"created_at": "2022-09-04T14:40:16.731541Z",
"structure_string": "Li1 Sc1 Pt2\n1.0\n0.000000 3.165590 3.165590\n3.165590 0.000000 3.165590\n3.165590 3.165590 0.000000\nLi Sc Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
"id": "mp-1567455",
"created_at": "2022-09-04T14:40:52.916743Z",
"structure_string": "Li4 Co2 C4 O12\n1.0\n-0.022303 0.001980 -5.549697\n-0.013191 -8.144402 -2.771992\n-5.324340 -0.001876 2.753500\nLi Co C O\n4 2 4 12\ndirect\n0.493109 0.658149 0.951077 Li\n0.290712 0.156944 0.565812 Li\n0.900482 0.842100 0.449674 Li\n0.198660 0.343221 0.066987 Li\n0.919525 0.000020 0.004432 Co\n0.669630 0.499756 0.503857 Co\n0.923794 0.704523 0.934743 C\n0.722670 0.202929 0.559774 C\n0.377979 0.795366 0.434809 C\n0.675450 0.296951 0.059699 C\n0.755392 0.807978 0.020813 O\n0.469352 0.306525 0.475831 O\n0.313043 0.692092 0.521171 O\n0.526029 0.193186 0.975865 O\n0.094909 0.761010 0.900353 O\n0.927987 0.258252 0.591000 O\n0.605402 0.739046 0.400182 O\n0.936041 0.242163 0.090881 O\n0.910378 0.555223 0.882033 O\n0.762770 0.053949 0.614732 O\n0.215372 0.944768 0.381509 O\n0.566321 0.445851 0.114768 O\n",
"nsites": 22,
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"C",
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"volume": 241.1840803411309,
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"formula_full": "Li4 Co2 C4 O12",
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{
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"structure_string": "Li12 V8 P12 O48\n1.0\n0.000000 0.000000 8.703189\n8.828438 0.055653 0.000000\n-0.037677 12.211443 0.000000\nLi V P O\n12 8 12 48\ndirect\n0.210277 0.859310 0.955673 Li\n0.710277 0.640690 0.544327 Li\n0.789723 0.140690 0.044327 Li\n0.289723 0.359310 0.455673 Li\n0.707262 0.077145 0.755229 Li\n0.207262 0.422855 0.744771 Li\n0.292738 0.922855 0.244771 Li\n0.792738 0.577145 0.255229 Li\n0.674250 0.481976 0.792956 Li\n0.174250 0.018024 0.707044 Li\n0.325750 0.518024 0.207044 Li\n0.825750 0.981976 0.292956 Li\n0.031058 0.749103 0.614348 V\n0.531058 0.750897 0.885652 V\n0.968942 0.250897 0.385652 V\n0.468942 0.249103 0.114348 V\n0.029641 0.258433 0.888733 V\n0.529641 0.241567 0.611267 V\n0.970359 0.741567 0.111267 V\n0.470359 0.758433 0.388733 V\n0.395593 0.603243 0.646355 P\n0.895593 0.896757 0.853645 P\n0.604407 0.396757 0.353645 P\n0.104407 0.103243 0.146355 P\n0.395500 0.108562 0.854588 P\n0.895500 0.391438 0.645412 P\n0.604500 0.891438 0.145412 P\n0.104500 0.608562 0.354588 P\n0.252384 0.535161 0.993776 P\n0.752384 0.964839 0.506224 P\n0.747616 0.464839 0.006224 P\n0.247616 0.035161 0.493776 P\n0.397881 0.933824 0.839052 O\n0.897881 0.566176 0.660948 O\n0.602119 0.066176 0.160948 O\n0.102119 0.433824 0.339052 O\n0.376059 0.426803 0.629782 O\n0.876059 0.073197 0.870218 O\n0.623941 0.573197 0.370218 O\n0.123941 0.926803 0.129782 O\n0.010468 0.870695 0.758529 O\n0.510468 0.629305 0.741471 O\n0.989532 0.129305 0.241471 O\n0.489532 0.370695 0.258529 O\n0.011118 0.314378 0.726121 O\n0.511118 0.185622 0.773879 O\n0.988882 0.685622 0.273879 O\n0.488882 0.814378 0.226121 O\n0.467891 0.676209 0.543080 O\n0.967891 0.823791 0.956920 O\n0.532109 0.323791 0.456920 O\n0.032109 0.176209 0.043080 O\n0.438076 0.151775 0.970869 O\n0.938076 0.348225 0.529131 O\n0.561924 0.848225 0.029131 O\n0.061924 0.651775 0.470869 O\n0.130353 0.942944 0.560541 O\n0.630353 0.557056 0.939459 O\n0.869647 0.057056 0.439459 O\n0.369647 0.442944 0.060541 O\n0.173359 0.437674 0.905488 O\n0.673359 0.062326 0.594512 O\n0.826641 0.562326 0.094512 O\n0.326641 0.937674 0.405488 O\n0.324390 0.673131 0.934840 O\n0.824390 0.826869 0.565160 O\n0.675610 0.326869 0.065160 O\n0.175610 0.173131 0.434840 O\n0.356217 0.100995 0.582106 O\n0.856217 0.399005 0.917894 O\n0.643783 0.899005 0.417894 O\n0.143783 0.600995 0.082106 O\n0.233065 0.659534 0.674280 O\n0.733065 0.840466 0.825720 O\n0.766935 0.340466 0.325720 O\n0.266935 0.159534 0.174280 O\n0.226443 0.152828 0.826761 O\n0.726443 0.347172 0.673239 O\n0.773557 0.847172 0.173239 O\n0.273557 0.652828 0.326761 O\n",
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],
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"formula_full": "Li12 V8 P12 O48",
"formula_reduced": "Li3V2(PO4)3",
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"energy_per_atom": -7.6785320915,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:58.333000Z",
"spacegroup": 14
},
{
"id": "mp-1517811",
"created_at": "2022-09-04T14:40:28.864241Z",
"structure_string": "K1 La1 Ce1 Ni1 O6\n1.0\n0.000000 -4.053644 -4.053644\n4.053644 0.000000 -4.053644\n4.053644 -4.053644 0.000000\nK La Ce Ni O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.731398 0.268602 0.268602 O\n0.268602 0.731398 0.731398 O\n0.731398 0.268602 0.731398 O\n0.268602 0.731398 0.268602 O\n0.731398 0.731398 0.268602 O\n0.268602 0.268602 0.731398 O\n",
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"density": 5.893435627525884,
"density_atomic": 0.07506425667573684,
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"formula_full": "K1 La1 Ce1 Ni1 O6",
"formula_reduced": "KLaCeNiO6",
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"updated_at": "2021-11-28T01:34:58.330000Z",
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},
{
"id": "mp-1096722",
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"structure_string": "Li2 Zn1 Cu1\n1.0\n-5.099185 5.217510 7.203798\n5.099185 -5.217510 7.203798\n5.099185 5.217510 -7.203798\nLi Zn Cu\n2 1 1\ndirect\n0.235271 0.000000 0.235271 Li\n0.764729 0.000000 0.764729 Li\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n",
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"formula_full": "Li2 Zn1 Cu1",
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]
}