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{
"id": "mp-1190502",
"created_at": "2022-09-04T14:39:12.361000Z",
"structure_string": "Rb2 Dy4 Ag6 Te10\n1.0\n4.578284 0.000000 0.000000\n-2.289142 8.159978 0.000000\n0.000000 0.000000 18.501492\nRb Dy Ag Te\n2 4 6 10\ndirect\n0.442520 0.885040 0.250000 Rb\n0.557480 0.114960 0.750000 Rb\n0.308915 0.617830 0.905427 Dy\n0.691085 0.382170 0.094573 Dy\n0.308915 0.617830 0.594573 Dy\n0.691085 0.382170 0.405427 Dy\n0.163764 0.327528 0.250000 Ag\n0.836236 0.672472 0.750000 Ag\n0.915770 0.831540 0.468081 Ag\n0.084230 0.168460 0.531919 Ag\n0.915770 0.831540 0.031919 Ag\n0.084230 0.168460 0.968081 Ag\n0.936958 0.873916 0.878676 Te\n0.063042 0.126084 0.121324 Te\n0.936958 0.873916 0.621324 Te\n0.063042 0.126084 0.378676 Te\n0.676795 0.353590 0.927965 Te\n0.323205 0.646410 0.072035 Te\n0.676795 0.353590 0.572035 Te\n0.323205 0.646410 0.427965 Te\n0.760703 0.521405 0.250000 Te\n0.239297 0.478595 0.750000 Te\n",
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"formula_full": "Rb2 Dy4 Ag6 Te10",
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{
"id": "mp-757086",
"created_at": "2022-09-04T14:39:13.274982Z",
"structure_string": "Li4 Ti2 Cr4 O12\n1.0\n2.560945 4.450725 -0.000031\n0.000040 -0.000095 10.213588\n2.574360 -4.443418 0.000051\nLi Ti Cr O\n4 2 4 12\ndirect\n0.147900 0.749999 0.500002 Li\n0.352078 0.250000 0.499995 Li\n0.647941 0.750001 0.499996 Li\n0.852043 0.250001 0.499992 Li\n0.000027 0.999998 0.000036 Ti\n0.499991 0.499997 0.999959 Ti\n0.663855 0.000002 0.327793 Cr\n0.836068 0.499988 0.672220 Cr\n0.163914 0.499976 0.327771 Cr\n0.336140 0.000020 0.672246 Cr\n0.177944 0.598911 0.999947 O\n0.322063 0.098922 0.000040 O\n0.677994 0.901092 0.000054 O\n0.822014 0.401083 0.999953 O\n0.006578 0.106469 0.336496 O\n0.993469 0.893536 0.663581 O\n0.170078 0.393534 0.663505 O\n0.493443 0.606458 0.663498 O\n0.329943 0.893542 0.336500 O\n0.506520 0.393537 0.336416 O\n0.829890 0.606465 0.336417 O\n0.670105 0.106468 0.663583 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.09431984077643839,
"volume": 233.24890944361857,
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"formula_full": "Li4 Ti2 Cr4 O12",
"formula_reduced": "Li2TiCr2O6",
"formula_anonymous": "AB2C2D6",
"energy": -179.28238794,
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"updated_at": "2021-11-28T01:34:34.508000Z",
"spacegroup": 64
},
{
"id": "mp-1235693",
"created_at": "2022-09-04T14:39:19.155640Z",
"structure_string": "Li1 Fe8 O12\n1.0\n0.000000 5.212991 0.000000\n0.407782 0.000000 5.811022\n7.612850 0.000000 0.578556\nLi Fe O\n1 8 12\ndirect\n0.756560 0.750000 0.000000 Li\n0.248681 0.459366 0.080342 Fe\n0.238991 0.058865 0.418223 Fe\n0.238991 0.441135 0.581777 Fe\n0.248682 0.040634 0.919658 Fe\n0.741236 0.292091 0.779846 Fe\n0.736794 0.907730 0.610394 Fe\n0.736794 0.592270 0.389606 Fe\n0.741235 0.207909 0.220154 Fe\n0.394732 0.388020 0.833952 O\n0.053760 0.106434 0.670879 O\n0.053760 0.393566 0.329121 O\n0.394732 0.111980 0.166048 O\n0.592580 0.536325 0.169384 O\n0.888338 0.920206 0.358832 O\n0.888338 0.579794 0.641168 O\n0.592580 0.963675 0.830616 O\n0.108629 0.750000 0.000000 O\n0.568023 0.250000 0.500000 O\n0.942971 0.250000 0.000000 O\n0.433596 0.750000 0.500000 O\n",
"nsites": 21,
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"elements": [
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"formula_full": "Li1 Fe8 O12",
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"spacegroup": 3
},
{
"id": "mp-554905",
"created_at": "2022-09-04T14:39:19.140970Z",
"structure_string": "Ca4 Zn4 Si12 O32\n1.0\n-7.304170 0.000000 0.000000\n-3.632401 -7.382837 0.000000\n-0.941345 -1.023102 13.009061\nCa Zn Si O\n4 4 12 32\ndirect\n0.146171 0.745647 0.522600 Ca\n0.853696 0.753546 0.977071 Ca\n0.853829 0.254353 0.477400 Ca\n0.146304 0.246454 0.022929 Ca\n0.206401 0.994225 0.317406 Zn\n0.793285 0.507508 0.182482 Zn\n0.206715 0.492492 0.817518 Zn\n0.793599 0.005776 0.682594 Zn\n0.369853 0.331930 0.609025 Si\n0.692178 0.691516 0.612835 Si\n0.309601 0.805877 0.887618 Si\n0.690399 0.194123 0.112382 Si\n0.250778 0.000895 0.669497 Si\n0.749222 0.999105 0.330503 Si\n0.307822 0.308484 0.387165 Si\n0.630147 0.668070 0.390975 Si\n0.249214 0.504208 0.169355 Si\n0.750786 0.495792 0.830645 Si\n0.630071 0.166101 0.890933 Si\n0.369929 0.833899 0.109067 Si\n0.172227 0.197606 0.399289 O\n0.716354 0.080560 0.010034 O\n0.236171 0.965319 0.793950 O\n0.553284 0.174921 0.375087 O\n0.446716 0.825079 0.624913 O\n0.050745 0.516730 0.113500 O\n0.733714 0.984182 0.828421 O\n0.733119 0.486800 0.328068 O\n0.266881 0.513200 0.671932 O\n0.949255 0.483270 0.886500 O\n0.726151 0.308944 0.852555 O\n0.947984 0.986332 0.386211 O\n0.273849 0.691056 0.147445 O\n0.383644 0.767854 0.397759 O\n0.766306 0.531248 0.706110 O\n0.274923 0.187999 0.646663 O\n0.173620 0.695206 0.900010 O\n0.282245 0.420076 0.490291 O\n0.826380 0.304794 0.099990 O\n0.827773 0.802394 0.600711 O\n0.717755 0.579924 0.509709 O\n0.616178 0.734398 0.102722 O\n0.052016 0.013668 0.613789 O\n0.383822 0.265602 0.897278 O\n0.266286 0.015818 0.171579 O\n0.616356 0.232146 0.602241 O\n0.444993 0.328801 0.124252 O\n0.283646 0.919440 0.989966 O\n0.555007 0.671199 0.875748 O\n0.763829 0.034682 0.206050 O\n0.725077 0.812001 0.353337 O\n0.233694 0.468752 0.293890 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 3.0084243859154784,
"density_atomic": 0.07412474986924356,
"volume": 701.5200738178311,
"volume_molar": 8.124331981724172,
"formula_full": "Ca4 Zn4 Si12 O32",
"formula_reduced": "CaZnSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -398.2689713,
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"spacegroup": 2
},
{
"id": "mp-16366",
"created_at": "2022-09-04T14:39:19.185934Z",
"structure_string": "Cu2 Se1\n1.0\n0.000000 2.901009 2.901009\n2.901009 0.000000 2.901009\n2.901009 2.901009 0.000000\nCu Se\n2 1\ndirect\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Se\n",
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"density_atomic": 0.06143898475613648,
"volume": 48.82893185666389,
"volume_molar": 9.801823360042604,
"formula_full": "Cu2 Se1",
"formula_reduced": "Cu2Se",
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"energy": -12.099966940000002,
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{
"id": "mp-1210183",
"created_at": "2022-09-04T14:39:19.275228Z",
"structure_string": "Pr4 Sn6 Pb6 S24\n1.0\n-4.004155 0.000000 0.000000\n0.000000 0.000000 -11.751656\n0.000000 -20.620694 0.000000\nPr Sn Pb S\n4 6 6 24\ndirect\n0.500000 0.651753 0.412384 Pr\n0.500000 0.151753 0.587616 Pr\n0.500000 0.824302 0.894801 Pr\n0.500000 0.324302 0.105199 Pr\n0.000000 0.001227 0.749905 Sn\n0.000000 0.501227 0.250095 Sn\n0.000000 0.517973 0.911247 Sn\n0.000000 0.017973 0.088753 Sn\n0.000000 0.994883 0.423455 Sn\n0.000000 0.494883 0.576545 Sn\n0.500000 0.403583 0.743056 Pb\n0.500000 0.903583 0.256944 Pb\n0.500000 0.197461 0.912436 Pb\n0.500000 0.697461 0.087564 Pb\n0.500000 0.769812 0.623266 Pb\n0.500000 0.269812 0.376734 Pb\n0.000000 0.997814 0.874552 S\n0.000000 0.497814 0.125448 S\n0.000000 0.980320 0.627433 S\n0.000000 0.480320 0.372567 S\n0.000000 0.683874 0.513977 S\n0.000000 0.183874 0.486023 S\n0.500000 0.644349 0.256892 S\n0.500000 0.144349 0.743108 S\n0.500000 0.851370 0.755704 S\n0.500000 0.351370 0.244296 S\n0.500000 0.596951 0.840557 S\n0.500000 0.096951 0.159443 S\n0.500000 0.441064 0.980876 S\n0.500000 0.941064 0.019124 S\n0.500000 0.934736 0.487329 S\n0.500000 0.434737 0.512671 S\n0.000000 0.337945 0.842634 S\n0.000000 0.837945 0.157366 S\n0.000000 0.708471 0.972037 S\n0.000000 0.208471 0.027963 S\n0.000000 0.809335 0.356929 S\n0.000000 0.309335 0.643071 S\n0.000000 0.602077 0.677999 S\n0.000000 0.102077 0.322001 S\n",
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"formula_full": "Pr4 Sn6 Pb6 S24",
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{
"id": "mp-555073",
"created_at": "2022-09-04T14:39:12.375328Z",
"structure_string": "La12 As8 Cl4 O28\n1.0\n13.095646 0.000000 0.000000\n0.000000 13.095646 0.000000\n0.000000 0.000000 5.645131\nLa As Cl O\n12 8 4 28\ndirect\n0.731018 0.731018 0.000000 La\n0.363451 0.051836 0.500000 La\n0.768982 0.231018 0.500000 La\n0.231018 0.768982 0.500000 La\n0.948164 0.636549 0.500000 La\n0.136549 0.551836 0.000000 La\n0.268982 0.268982 0.000000 La\n0.448164 0.863451 0.000000 La\n0.051836 0.363451 0.500000 La\n0.636549 0.948164 0.500000 La\n0.551836 0.136549 0.000000 La\n0.863451 0.448164 0.000000 La\n0.980044 0.208618 0.000000 As\n0.519956 0.708618 0.500000 As\n0.291382 0.480044 0.500000 As\n0.791382 0.019956 0.000000 As\n0.019956 0.791382 0.000000 As\n0.708618 0.519956 0.500000 As\n0.208618 0.980044 0.000000 As\n0.480044 0.291382 0.500000 As\n0.167346 0.167346 0.500000 Cl\n0.667346 0.332654 0.000000 Cl\n0.832654 0.832654 0.500000 Cl\n0.332654 0.667346 0.000000 Cl\n0.776555 0.585058 0.261722 O\n0.709490 0.911127 0.000000 O\n0.223445 0.414942 0.738278 O\n0.411127 0.790510 0.500000 O\n0.776555 0.585058 0.738278 O\n0.290510 0.088873 0.000000 O\n0.585058 0.776555 0.738278 O\n0.276555 0.914942 0.238278 O\n0.723445 0.085058 0.761722 O\n0.085058 0.723445 0.238278 O\n0.414942 0.223445 0.261722 O\n0.585058 0.776555 0.261722 O\n0.723445 0.085058 0.238278 O\n0.223445 0.414942 0.261722 O\n0.914942 0.276555 0.238278 O\n0.790510 0.411127 0.500000 O\n0.000000 0.500000 0.250000 O\n0.588873 0.209490 0.500000 O\n0.276555 0.914942 0.761722 O\n0.085058 0.723445 0.761722 O\n0.414942 0.223445 0.738278 O\n0.209490 0.588873 0.500000 O\n0.914942 0.276555 0.761722 O\n0.911127 0.709490 0.000000 O\n0.088873 0.290510 0.000000 O\n0.000000 0.500000 0.750000 O\n0.500000 0.000000 0.750000 O\n0.500000 0.000000 0.250000 O\n",
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{
"id": "mp-31012",
"created_at": "2022-09-04T14:39:19.344369Z",
"structure_string": "K4 Nb6 Br18\n1.0\n8.913205 5.397664 0.000000\n-8.913205 5.397664 0.000000\n0.000000 4.299349 9.379891\nK Nb Br\n4 6 18\ndirect\n0.270895 0.949369 0.167761 K\n0.050631 0.729105 0.832239 K\n0.729105 0.050631 0.832239 K\n0.949369 0.270895 0.167761 K\n0.544452 0.711485 0.366625 Nb\n0.288515 0.455548 0.633375 Nb\n0.455548 0.288515 0.633375 Nb\n0.711485 0.544452 0.366625 Nb\n0.384549 0.384549 0.377004 Nb\n0.615451 0.615451 0.622996 Nb\n0.999163 0.393666 0.819919 Br\n0.606334 0.000837 0.180081 Br\n0.184208 0.184208 0.825549 Br\n0.815792 0.815792 0.174451 Br\n0.381226 0.584943 0.812968 Br\n0.415057 0.618774 0.187032 Br\n0.618774 0.415057 0.187032 Br\n0.584943 0.381226 0.812968 Br\n0.693805 0.900448 0.487261 Br\n0.099552 0.306195 0.512739 Br\n0.306195 0.099552 0.512739 Br\n0.900448 0.693805 0.487261 Br\n0.705151 0.294849 0.500000 Br\n0.294849 0.705151 0.500000 Br\n0.229355 0.229355 0.212573 Br\n0.770645 0.770645 0.787427 Br\n0.393666 0.999163 0.819919 Br\n0.000837 0.606334 0.180081 Br\n",
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],
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{
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