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{
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{
"id": "mp-1219889",
"created_at": "2022-09-04T14:42:02.470067Z",
"structure_string": "Pr8 Ho4\n1.0\n1.825677 -3.162166 0.000000\n1.825677 3.162166 0.000000\n0.000000 0.000000 35.590057\nPr Ho\n8 4\ndirect\n0.333333 0.666667 0.666568 Pr\n0.333333 0.666667 0.333432 Pr\n0.000000 0.000000 0.916853 Pr\n0.000000 0.000000 0.580858 Pr\n0.000000 0.000000 0.247373 Pr\n0.000000 0.000000 0.083147 Pr\n0.000000 0.000000 0.752627 Pr\n0.000000 0.000000 0.419142 Pr\n0.666667 0.333333 0.833672 Ho\n0.666667 0.333333 0.500000 Ho\n0.666667 0.333333 0.166328 Ho\n0.333333 0.666667 0.000000 Ho\n",
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{
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"structure_string": "Cs4 W12 Br28\n1.0\n5.242384 -9.080076 0.000000\n5.242384 9.080076 0.000000\n0.000000 0.000000 15.826776\nCs W Br\n4 12 28\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.665474 0.186098 0.681489 W\n0.334526 0.813902 0.318511 W\n0.813902 0.479375 0.681489 W\n0.665474 0.479375 0.818511 W\n0.186098 0.520625 0.318511 W\n0.334526 0.520625 0.181489 W\n0.520625 0.334526 0.681489 W\n0.813902 0.334526 0.818511 W\n0.479375 0.665474 0.318511 W\n0.186098 0.665474 0.181489 W\n0.520625 0.186098 0.818511 W\n0.479375 0.813902 0.181489 W\n0.671764 0.042616 0.820835 Br\n0.328236 0.957384 0.179165 Br\n0.957384 0.629147 0.820835 Br\n0.671764 0.629147 0.679165 Br\n0.042616 0.370853 0.179165 Br\n0.328236 0.370853 0.320835 Br\n0.370853 0.328236 0.820835 Br\n0.957384 0.328236 0.679165 Br\n0.629147 0.671764 0.179165 Br\n0.042616 0.671764 0.320835 Br\n0.370853 0.042616 0.679165 Br\n0.629147 0.957384 0.320835 Br\n0.666667 0.333333 0.544746 Br\n0.333333 0.666667 0.455254 Br\n0.666667 0.333333 0.955254 Br\n0.333333 0.666667 0.044746 Br\n0.316148 0.345234 0.590477 Br\n0.683852 0.654766 0.409523 Br\n0.654766 0.970913 0.590477 Br\n0.316148 0.970913 0.909523 Br\n0.345234 0.029087 0.409523 Br\n0.683852 0.029087 0.090477 Br\n0.029087 0.683852 0.590477 Br\n0.654766 0.683852 0.909523 Br\n0.970913 0.316148 0.409523 Br\n0.345234 0.316148 0.090477 Br\n0.029087 0.345234 0.909523 Br\n0.970913 0.654766 0.090477 Br\n",
"nsites": 44,
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"elements": [
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"volume": 1506.7484883412153,
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"formula_full": "Cs4 W12 Br28",
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"spacegroup": 163
},
{
"id": "mp-1219645",
"created_at": "2022-09-04T14:41:10.566067Z",
"structure_string": "Rb2 Bi8 Se14\n1.0\n2.123324 11.717877 0.000000\n-2.123324 11.717877 0.000000\n0.000000 10.875977 16.516278\nRb Bi Se\n2 8 14\ndirect\n0.462129 0.462129 0.848370 Rb\n0.537871 0.537871 0.151630 Rb\n0.637833 0.637833 0.434153 Bi\n0.362167 0.362167 0.565847 Bi\n0.227009 0.227009 0.929511 Bi\n0.772991 0.772991 0.070489 Bi\n0.152844 0.152844 0.610446 Bi\n0.847156 0.847156 0.389554 Bi\n0.696185 0.696185 0.768960 Bi\n0.303815 0.303815 0.231040 Bi\n0.295851 0.295851 0.738716 Se\n0.704149 0.704149 0.261284 Se\n0.827968 0.827968 0.905376 Se\n0.172032 0.172032 0.094624 Se\n0.568140 0.568140 0.618251 Se\n0.431860 0.431860 0.381749 Se\n0.102203 0.102203 0.776170 Se\n0.897797 0.897797 0.223830 Se\n0.635582 0.635582 0.939458 Se\n0.364418 0.364418 0.060542 Se\n0.764671 0.764671 0.580387 Se\n0.235329 0.235329 0.419613 Se\n0.049187 0.049187 0.432164 Se\n0.950813 0.950813 0.567836 Se\n",
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"volume": 821.8780532190063,
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"formula_full": "Rb2 Bi8 Se14",
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"energy": -100.71550193,
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"spacegroup": 12
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{
"id": "mp-1518028",
"created_at": "2022-09-04T14:39:16.676041Z",
"structure_string": "Pr4 Gd4 Ti4 V4 O24\n1.0\n11.085865 0.000000 0.000000\n0.000000 11.113285 0.000000\n0.000000 0.000000 11.118674\nPr Gd Ti V O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n-0.000000 0.500000 0.000000 Pr\n-0.000000 0.000000 0.500000 Pr\n-0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 -0.000000 Gd\n-0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.750000 Ti\n0.250000 0.750000 0.250000 Ti\n0.750000 0.250000 0.250000 Ti\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.250000 V\n0.750000 0.250000 0.750000 V\n0.250000 0.750000 0.750000 V\n0.983797 0.196448 0.287436 O\n0.016203 0.803552 0.287436 O\n0.016203 0.196448 0.712564 O\n0.983797 0.803552 0.712564 O\n0.295289 0.983213 0.193624 O\n0.295289 0.016787 0.806376 O\n0.704711 0.016787 0.193624 O\n0.704711 0.983213 0.806376 O\n0.199366 0.290841 0.983504 O\n0.800634 0.290841 0.016496 O\n0.199366 0.709159 0.016496 O\n0.800634 0.709159 0.983504 O\n0.516203 0.303552 0.212564 O\n0.483797 0.696448 0.212564 O\n0.483797 0.303552 0.787436 O\n0.516203 0.696448 0.787436 O\n0.204711 0.516787 0.306376 O\n0.204711 0.483213 0.693624 O\n0.795289 0.483213 0.306376 O\n0.795289 0.516787 0.693624 O\n0.300634 0.209159 0.516496 O\n0.699366 0.209159 0.483504 O\n0.300634 0.790841 0.483504 O\n0.699366 0.790841 0.516496 O\n",
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"elements": [
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],
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"density_atomic": 0.02920081392620852,
"volume": 1369.824830947569,
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"formula_full": "Pr4 Gd4 Ti4 V4 O24",
"formula_reduced": "PrGdTiVO6",
"formula_anonymous": "ABCDE6",
"energy": -249.83538457000003,
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"updated_at": "2021-11-28T01:34:31.318000Z",
"spacegroup": 48
},
{
"id": "mp-29242",
"created_at": "2022-09-04T14:44:25.993137Z",
"structure_string": "Ba3 Pb1 O1\n1.0\n5.552996 0.000000 0.000000\n0.000000 5.552996 0.000000\n0.000000 0.000000 5.552996\nBa Pb O\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 O\n",
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],
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"density": 6.1597644354629795,
"density_atomic": 0.029200340951656585,
"volume": 171.23087734755856,
"volume_molar": 20.623528916905865,
"formula_full": "Ba3 Pb1 O1",
"formula_reduced": "Ba3PbO",
"formula_anonymous": "ABC3",
"energy": -21.879470530000003,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:36.320000Z",
"spacegroup": 221
},
{
"id": "mp-1187369",
"created_at": "2022-09-04T14:48:02.859196Z",
"structure_string": "Tb2 Pm6\n1.0\n3.651197 -6.324059 0.000000\n3.651197 6.324059 0.000000\n0.000000 0.000000 5.933016\nTb Pm\n2 6\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.167111 0.334223 0.250000 Pm\n0.665777 0.832889 0.250000 Pm\n0.167111 0.832889 0.250000 Pm\n0.832889 0.665777 0.750000 Pm\n0.334223 0.167111 0.750000 Pm\n0.832889 0.167111 0.750000 Pm\n",
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"density": 7.19903460720181,
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"volume": 273.9912502524885,
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"formula_full": "Tb2 Pm6",
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"updated_at": "2021-11-28T01:38:22.546000Z",
"spacegroup": 194
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{
"id": "mp-571582",
"created_at": "2022-09-04T14:39:28.723616Z",
"structure_string": "Tl4 Hg12 Sb8 Br12\n1.0\n6.763563 0.000000 0.000000\n0.000000 13.485345 0.000000\n0.000000 0.000000 13.518030\nTl Hg Sb Br\n4 12 8 12\ndirect\n0.998122 0.750000 0.757528 Tl\n0.001878 0.750000 0.257528 Tl\n0.998122 0.250000 0.742472 Tl\n0.001878 0.250000 0.242472 Tl\n0.467056 0.000000 0.750000 Hg\n0.535682 0.750000 0.013243 Hg\n0.467056 0.500000 0.750000 Hg\n0.532944 0.000000 0.250000 Hg\n0.464318 0.250000 0.986757 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.535682 0.250000 0.486757 Hg\n0.464318 0.750000 0.513243 Hg\n0.532944 0.500000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.371706 0.943654 0.559865 Sb\n0.628294 0.943654 0.059865 Sb\n0.371706 0.556346 0.559865 Sb\n0.628294 0.556346 0.059865 Sb\n0.371706 0.443654 0.940135 Sb\n0.371706 0.056346 0.940135 Sb\n0.628294 0.443654 0.440135 Sb\n0.628294 0.056346 0.440135 Sb\n0.532898 0.750000 0.797483 Br\n0.532898 0.250000 0.702517 Br\n0.896874 0.250000 0.990598 Br\n0.898793 0.000000 0.750000 Br\n0.467102 0.750000 0.297483 Br\n0.898793 0.500000 0.750000 Br\n0.103126 0.750000 0.009402 Br\n0.101207 0.500000 0.250000 Br\n0.896874 0.750000 0.509402 Br\n0.101207 0.000000 0.250000 Br\n0.103126 0.250000 0.490598 Br\n0.467102 0.250000 0.202517 Br\n",
"nsites": 36,
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"elements": [
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"Hg",
"Sb",
"Br"
],
"chemical_system": "Br-Hg-Sb-Tl",
"density": 6.946096238418626,
"density_atomic": 0.029197891712622485,
"volume": 1232.9657344553034,
"volume_molar": 20.625258903185056,
"formula_full": "Tl4 Hg12 Sb8 Br12",
"formula_reduced": "TlHg3Sb2Br3",
"formula_anonymous": "AB2C3D3",
"energy": -88.19193337,
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"updated_at": "2021-11-28T01:34:25.254000Z",
"spacegroup": 57
},
{
"id": "mp-866169",
"created_at": "2022-09-04T14:41:54.161882Z",
"structure_string": "K1 Tl2 Bi1\n1.0\n0.000000 4.091607 4.091607\n4.091607 0.000000 4.091607\n4.091607 4.091607 0.000000\nK Tl Bi\n1 2 1\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.961601931390566,
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"volume": 136.99721372179843,
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"formula_full": "K1 Tl2 Bi1",
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"updated_at": "2021-11-28T01:35:32.650000Z",
"spacegroup": 225
},
{
"id": "mp-569531",
"created_at": "2022-09-04T14:48:15.283504Z",
"structure_string": "Rb8 Cu4 Br12\n1.0\n4.461074 0.000000 0.000000\n0.000000 13.330823 0.000000\n0.000000 0.000000 13.822458\nRb Cu Br\n8 4 12\ndirect\n0.750000 0.987254 0.824294 Rb\n0.250000 0.012746 0.175706 Rb\n0.750000 0.826293 0.476186 Rb\n0.250000 0.173707 0.523814 Rb\n0.750000 0.487254 0.675706 Rb\n0.250000 0.673707 0.976186 Rb\n0.750000 0.326293 0.023814 Rb\n0.250000 0.512746 0.324294 Rb\n0.250000 0.755423 0.689477 Cu\n0.250000 0.255423 0.810523 Cu\n0.750000 0.244577 0.310523 Cu\n0.750000 0.744577 0.189477 Cu\n0.750000 0.226652 0.720336 Br\n0.250000 0.273348 0.220336 Br\n0.250000 0.433766 0.860502 Br\n0.750000 0.362350 0.447650 Br\n0.250000 0.773348 0.279664 Br\n0.750000 0.566234 0.139498 Br\n0.750000 0.066234 0.360502 Br\n0.250000 0.933766 0.639498 Br\n0.750000 0.726652 0.779664 Br\n0.250000 0.137650 0.947650 Br\n0.750000 0.862350 0.052350 Br\n0.250000 0.637650 0.552350 Br\n",
"nsites": 24,
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"elements": [
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"volume": 822.0186452941442,
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"formula_full": "Rb8 Cu4 Br12",
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"updated_at": "2021-11-28T01:38:35.121000Z",
"spacegroup": 62
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{
"id": "mp-1209127",
"created_at": "2022-09-04T14:41:15.099885Z",
"structure_string": "Rb4 Tm4 Br12\n1.0\n7.597736 0.000000 0.000000\n0.000000 8.098051 0.000000\n0.000000 0.000000 11.133660\nRb Tm Br\n4 4 12\ndirect\n0.028751 0.435306 0.250000 Rb\n0.971248 0.564694 0.750000 Rb\n0.528752 0.064694 0.750000 Rb\n0.471249 0.935306 0.250000 Rb\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.500000 0.500000 0.500000 Tm\n0.293709 0.211250 0.034478 Br\n0.706291 0.788750 0.965522 Br\n0.793709 0.288750 0.965522 Br\n0.706291 0.788750 0.534478 Br\n0.206291 0.711250 0.034478 Br\n0.293709 0.211250 0.465522 Br\n0.206291 0.711250 0.465522 Br\n0.793709 0.288750 0.534478 Br\n0.578437 0.511014 0.250000 Br\n0.421563 0.488986 0.750000 Br\n0.078437 0.988986 0.750000 Br\n0.921563 0.011014 0.250000 Br\n",
"nsites": 20,
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"volume": 685.0190689917476,
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"formula_full": "Rb4 Tm4 Br12",
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"energy": -78.25656369000001,
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},
{
"id": "mp-734958",
"created_at": "2022-09-04T14:43:36.611847Z",
"structure_string": "K8 Pt4 I16 O8\n1.0\n11.470721 0.000000 0.000000\n-0.075513 7.749586 0.000000\n-0.058427 -0.016854 13.871643\nK Pt I O\n8 4 16 8\ndirect\n0.631568 0.308931 0.667688 K\n0.137379 0.195370 0.331280 K\n0.365024 0.803139 0.829478 K\n0.871570 0.687881 0.166995 K\n0.369646 0.692030 0.331112 K\n0.862158 0.799238 0.672752 K\n0.635238 0.196052 0.170580 K\n0.126558 0.317062 0.835158 K\n0.499940 0.999665 0.499351 Pt\n0.999992 0.500936 0.499512 Pt\n0.499058 0.497647 0.998809 Pt\n0.001810 0.000523 0.001061 Pt\n0.439492 0.226354 0.367909 I\n0.934546 0.277700 0.631974 I\n0.568401 0.716931 0.132555 I\n0.063819 0.780651 0.868148 I\n0.560977 0.776113 0.631583 I\n0.067220 0.722267 0.367138 I\n0.430453 0.277823 0.865373 I\n0.938199 0.222135 0.134324 I\n0.676218 0.860753 0.407537 I\n0.175105 0.643804 0.594401 I\n0.324053 0.356923 0.093267 I\n0.824246 0.138332 0.908543 I\n0.323147 0.136739 0.591225 I\n0.823323 0.359269 0.406428 I\n0.675164 0.640800 0.906264 I\n0.179136 0.863332 0.093345 I\n0.792568 0.450210 0.281191 O\n0.291238 0.038546 0.713651 O\n0.211436 0.954782 0.217175 O\n0.704198 0.554721 0.780440 O\n0.202768 0.554938 0.720214 O\n0.705358 0.950992 0.282444 O\n0.794094 0.047740 0.783828 O\n0.294901 0.449674 0.217270 O\n",
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"elements": [
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],
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"formula_full": "K8 Pt4 I16 O8",
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},
{
"id": "mp-1194770",
"created_at": "2022-09-04T14:42:06.084211Z",
"structure_string": "K14 Fe8 Te16\n1.0\n12.233078 0.000000 0.000000\n0.000000 12.233078 0.000000\n0.000000 0.000000 8.697766\nK Fe Te\n14 8 16\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.958164 K\n0.500000 0.000000 0.458164 K\n0.000000 0.500000 0.541836 K\n0.000000 0.500000 0.041836 K\n0.758246 0.241754 0.000000 K\n0.758246 0.758246 0.000000 K\n0.241754 0.241754 0.000000 K\n0.241754 0.758246 0.000000 K\n0.741754 0.258246 0.500000 K\n0.741754 0.741754 0.500000 K\n0.258246 0.258246 0.500000 K\n0.258246 0.741754 0.500000 K\n0.500000 0.395220 0.893969 Fe\n0.500000 0.604780 0.893969 Fe\n0.895220 0.000000 0.393969 Fe\n0.104780 0.000000 0.393969 Fe\n0.000000 0.104780 0.606031 Fe\n0.000000 0.895220 0.606031 Fe\n0.604780 0.500000 0.106031 Fe\n0.395220 0.500000 0.106031 Fe\n0.500000 0.318752 0.174767 Te\n0.500000 0.681248 0.174767 Te\n0.818752 0.000000 0.674767 Te\n0.181248 0.000000 0.674767 Te\n0.000000 0.181248 0.325233 Te\n0.000000 0.818752 0.325233 Te\n0.681248 0.500000 0.825233 Te\n0.318752 0.500000 0.825233 Te\n0.500000 0.772913 0.713785 Te\n0.500000 0.227087 0.713785 Te\n0.272913 0.000000 0.213785 Te\n0.727087 0.000000 0.213785 Te\n0.000000 0.727087 0.786215 Te\n0.000000 0.272913 0.786215 Te\n0.227087 0.500000 0.286215 Te\n0.772913 0.500000 0.286215 Te\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Fe",
"Te"
],
"chemical_system": "Fe-K-Te",
"density": 3.8728789031471798,
"density_atomic": 0.029194724908948713,
"volume": 1301.605002907642,
"volume_molar": 20.627496161657973,
"formula_full": "K14 Fe8 Te16",
"formula_reduced": "K7(FeTe2)4",
"formula_anonymous": "A4B7C8",
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"updated_at": "2021-11-28T01:35:36.142000Z",
"spacegroup": 137
}
]
}