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{
"id": "mp-973217",
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"structure_string": "Sb4 S4 I4\n1.0\n4.132573 0.000000 0.000000\n0.000000 9.565520 0.000000\n0.000000 0.000000 10.854124\nSb S I\n4 4 4\ndirect\n0.250000 0.080449 0.870938 Sb\n0.250000 0.419551 0.370938 Sb\n0.750000 0.919551 0.129062 Sb\n0.750000 0.580449 0.629062 Sb\n0.250000 0.848405 0.978275 S\n0.250000 0.651595 0.478275 S\n0.750000 0.151595 0.021725 S\n0.750000 0.348405 0.521725 S\n0.250000 0.047466 0.315081 I\n0.250000 0.452534 0.815081 I\n0.750000 0.952534 0.684919 I\n0.750000 0.547466 0.184919 I\n",
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{
"id": "mp-17008",
"created_at": "2022-09-04T14:42:45.745196Z",
"structure_string": "Ca6 Te6 O18\n1.0\n5.748211 0.000000 0.000000\n0.000000 8.770250 0.000000\n0.000000 4.039225 10.767290\nCa Te O\n6 6 18\ndirect\n0.815330 0.299944 0.047906 Ca\n0.315330 0.700056 0.952094 Ca\n0.833036 0.003293 0.868531 Ca\n0.261527 0.980657 0.618549 Ca\n0.761527 0.019343 0.381451 Ca\n0.333036 0.996707 0.131469 Ca\n0.326512 0.252598 0.827867 Te\n0.826512 0.747402 0.172133 Te\n0.237665 0.699361 0.474819 Te\n0.737665 0.300639 0.525181 Te\n0.254277 0.322382 0.245632 Te\n0.754277 0.677618 0.754368 Te\n0.221130 0.079512 0.780287 O\n0.721130 0.920488 0.219713 O\n0.559082 0.150131 0.947974 O\n0.059082 0.849869 0.052026 O\n0.642953 0.530894 0.909182 O\n0.527005 0.232807 0.201199 O\n0.704763 0.235742 0.698348 O\n0.204763 0.764258 0.301652 O\n0.505381 0.178697 0.481354 O\n0.005381 0.821303 0.518646 O\n0.978557 0.169223 0.502348 O\n0.562236 0.849115 0.762008 O\n0.090445 0.208778 0.950617 O\n0.590445 0.791222 0.049383 O\n0.027005 0.767193 0.798801 O\n0.478557 0.830777 0.497652 O\n0.062236 0.150885 0.237992 O\n0.142953 0.469106 0.090818 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.9586899262880344,
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"volume": 542.8140559192309,
"volume_molar": 10.896342170840398,
"formula_full": "Ca6 Te6 O18",
"formula_reduced": "CaTeO3",
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"energy": -191.90114889,
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"spacegroup": 4
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{
"id": "mp-24654",
"created_at": "2022-09-04T14:42:45.774872Z",
"structure_string": "K2 Zn2 P4 H10 O18\n1.0\n-7.738561 0.000000 0.000000\n2.436881 7.527872 0.000000\n-0.719443 -3.392446 -7.284221\nK Zn P H O\n2 2 4 10 18\ndirect\n0.861521 0.775630 0.776045 K\n0.138479 0.224370 0.223955 K\n0.739208 0.231775 0.969116 Zn\n0.260792 0.768225 0.030884 Zn\n0.377865 0.951475 0.745597 P\n0.622135 0.048525 0.254403 P\n0.079612 0.320805 0.740227 P\n0.920388 0.679195 0.259773 P\n0.543588 0.523463 0.273311 H\n0.456412 0.476537 0.726689 H\n0.446684 0.669109 0.273610 H\n0.553316 0.330891 0.726390 H\n0.860632 0.280798 0.563192 H\n0.139368 0.719202 0.436808 H\n0.201798 0.078937 0.576829 H\n0.798202 0.921063 0.423171 H\n0.466336 0.702685 0.537915 H\n0.533664 0.297315 0.462085 H\n0.257312 0.917922 0.586132 O\n0.476669 0.785251 0.677499 O\n0.737676 0.063797 0.091784 O\n0.523331 0.214749 0.322501 O\n0.764782 0.503074 0.142119 O\n0.235218 0.496926 0.857881 O\n0.839496 0.812918 0.434724 O\n0.160504 0.187082 0.565276 O\n0.525089 0.154165 0.810793 O\n0.474911 0.845835 0.189207 O\n0.967974 0.201718 0.842506 O\n0.032026 0.798282 0.157494 O\n0.045346 0.602710 0.339975 O\n0.954654 0.397290 0.660025 O\n0.562349 0.429324 0.677155 O\n0.437651 0.570676 0.322845 O\n0.262324 0.936203 0.908216 O\n0.742688 0.082078 0.413868 O\n",
"nsites": 36,
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"elements": [
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],
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"density_atomic": 0.0848373219751721,
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"formula_full": "K2 Zn2 P4 H10 O18",
"formula_reduced": "KZnP2H5O9",
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"energy": -222.91427672,
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"updated_at": "2021-11-28T01:35:57.402000Z",
"spacegroup": 2
},
{
"id": "mp-556868",
"created_at": "2022-09-04T14:42:28.869465Z",
"structure_string": "Sr2 Cu4 Te4 Cl4 O12\n1.0\n7.374379 0.000000 0.000000\n0.000000 7.303038 0.000000\n0.000000 0.982839 8.325775\nSr Cu Te Cl O\n2 4 4 4 12\ndirect\n0.953727 0.374345 0.559872 Sr\n0.453727 0.625655 0.440128 Sr\n0.943705 0.180723 0.084957 Cu\n0.461716 0.139421 0.586777 Cu\n0.443705 0.819277 0.915043 Cu\n0.961716 0.860579 0.413223 Cu\n0.595819 0.368693 0.884784 Te\n0.321079 0.148502 0.267177 Te\n0.095819 0.631307 0.115216 Te\n0.821079 0.851498 0.732823 Te\n0.203895 0.600518 0.731607 Cl\n0.728208 0.952550 0.116322 Cl\n0.228208 0.047450 0.883678 Cl\n0.703895 0.399482 0.268393 Cl\n0.401629 0.962196 0.435271 O\n0.293597 0.297869 0.442218 O\n0.082979 0.038009 0.256922 O\n0.901629 0.037804 0.564729 O\n0.578677 0.359122 0.657945 O\n0.846692 0.308441 0.884976 O\n0.630665 0.629289 0.875976 O\n0.582979 0.961991 0.743078 O\n0.346692 0.691559 0.115024 O\n0.078677 0.640878 0.342055 O\n0.130665 0.370711 0.124024 O\n0.793597 0.702131 0.557782 O\n",
"nsites": 26,
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"elements": [
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"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Sr-Te",
"density": 4.716700320974561,
"density_atomic": 0.057985534317535274,
"volume": 448.3876936896208,
"volume_molar": 10.38559156327177,
"formula_full": "Sr2 Cu4 Te4 Cl4 O12",
"formula_reduced": "SrCu2Te2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -142.00263995,
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"updated_at": "2021-11-28T01:35:48.368000Z",
"spacegroup": 4
},
{
"id": "mp-1101075",
"created_at": "2022-09-04T14:42:45.796034Z",
"structure_string": "Y3 Co2 Ge4\n1.0\n0.000000 -4.167539 0.000000\n-5.056189 2.083770 1.619715\n0.003910 0.000000 -8.029381\nY Co Ge\n3 2 4\ndirect\n0.376295 0.752591 0.307816 Y\n0.623705 0.247409 0.692184 Y\n0.000000 0.000000 0.000000 Y\n0.310155 0.620310 0.630471 Co\n0.689845 0.379690 0.369529 Co\n0.098066 0.196133 0.400725 Ge\n0.901934 0.803867 0.599275 Ge\n0.709911 0.419823 0.080678 Ge\n0.290089 0.580177 0.919322 Ge\n",
"nsites": 9,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Ge-Y",
"density": 6.627171142541052,
"density_atomic": 0.05320166500688103,
"volume": 169.16763787065597,
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"formula_full": "Y3 Co2 Ge4",
"formula_reduced": "Y3(CoGe2)2",
"formula_anonymous": "A2B3C4",
"energy": -58.64206811,
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"updated_at": "2021-11-28T01:35:51.110000Z",
"spacegroup": 12
},
{
"id": "mp-726420",
"created_at": "2022-09-04T14:42:40.904626Z",
"structure_string": "K12 Ho4 Si12 O40\n1.0\n5.945996 0.000000 0.000000\n0.000000 13.254100 0.000000\n0.000000 0.000000 13.594566\nK Ho Si O\n12 4 12 40\ndirect\n0.922986 0.372183 0.750000 K\n0.577014 0.872183 0.750000 K\n0.077014 0.627817 0.250000 K\n0.422986 0.127817 0.250000 K\n0.913610 0.862725 0.515681 K\n0.586390 0.362725 0.984319 K\n0.086390 0.137275 0.015681 K\n0.413610 0.637275 0.484319 K\n0.086390 0.137275 0.484319 K\n0.413610 0.637275 0.015681 K\n0.913610 0.862725 0.984319 K\n0.586390 0.362725 0.515681 K\n0.085560 0.039162 0.750000 Ho\n0.414440 0.539162 0.750000 Ho\n0.914440 0.960838 0.250000 Ho\n0.585560 0.460838 0.250000 Ho\n0.589303 0.096690 0.601290 Si\n0.910697 0.596690 0.898710 Si\n0.410697 0.903310 0.101290 Si\n0.089303 0.403310 0.398710 Si\n0.410697 0.903310 0.398710 Si\n0.089303 0.403310 0.101290 Si\n0.589303 0.096690 0.898710 Si\n0.910697 0.596690 0.601290 Si\n0.415189 0.252585 0.750000 Si\n0.084811 0.752585 0.750000 Si\n0.584811 0.747415 0.250000 Si\n0.915189 0.247415 0.250000 Si\n0.584227 0.133102 0.483878 O\n0.915773 0.633102 0.016122 O\n0.415773 0.866898 0.983878 O\n0.084227 0.366898 0.516122 O\n0.415773 0.866898 0.516122 O\n0.084227 0.366898 0.983878 O\n0.584227 0.133102 0.016122 O\n0.915773 0.633102 0.483878 O\n0.824560 0.044220 0.631323 O\n0.675440 0.544220 0.868677 O\n0.175440 0.955780 0.131323 O\n0.324560 0.455780 0.368677 O\n0.175440 0.955780 0.368677 O\n0.324560 0.455780 0.131323 O\n0.824560 0.044220 0.868677 O\n0.675440 0.544220 0.631323 O\n0.364763 0.031965 0.631818 O\n0.135237 0.531965 0.868182 O\n0.635237 0.968035 0.131818 O\n0.864763 0.468035 0.368182 O\n0.635237 0.968035 0.368182 O\n0.864763 0.468035 0.131818 O\n0.364763 0.031965 0.868182 O\n0.135237 0.531965 0.631818 O\n0.567973 0.211042 0.653831 O\n0.932027 0.711042 0.846169 O\n0.432027 0.788958 0.153831 O\n0.067973 0.288958 0.346169 O\n0.432027 0.788958 0.346169 O\n0.067973 0.288958 0.153831 O\n0.567973 0.211042 0.846169 O\n0.932027 0.711042 0.653831 O\n0.168061 0.203445 0.750000 O\n0.331939 0.703445 0.750000 O\n0.831939 0.796555 0.250000 O\n0.668061 0.296555 0.250000 O\n0.432625 0.373062 0.750000 O\n0.067375 0.873062 0.750000 O\n0.567375 0.626938 0.250000 O\n0.932625 0.126938 0.250000 O\n",
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"formula_full": "K12 Ho4 Si12 O40",
"formula_reduced": "K3HoSi3O10",
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"energy": -488.404732,
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"spacegroup": 62
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{
"id": "mp-1068653",
"created_at": "2022-09-04T14:42:28.291405Z",
"structure_string": "Ca1 Si3 Ir1\n1.0\n-2.103268 2.103268 4.978237\n2.103268 -2.103268 4.978237\n2.103268 2.103268 -4.978237\nCa Si Ir\n1 3 1\ndirect\n0.999947 0.999947 0.000000 Ca\n0.408732 0.408732 0.000000 Si\n0.259413 0.759413 0.500000 Si\n0.759413 0.259413 0.500000 Si\n0.646626 0.646626 0.000000 Ir\n",
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"elements": [
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"formula_full": "Ca1 Si3 Ir1",
"formula_reduced": "CaSi3Ir",
"formula_anonymous": "ABC3",
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"spacegroup": 107
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{
"id": "mp-570778",
"created_at": "2022-09-04T14:42:41.956377Z",
"structure_string": "Cl16\n1.0\n11.765809 0.000000 0.000000\n0.000000 11.765809 0.000000\n0.000000 0.000000 8.203525\nCl\n16\ndirect\n0.344483 0.606098 0.639232 Cl\n0.844483 0.893902 0.360768 Cl\n0.106098 0.844483 0.639232 Cl\n0.893902 0.155517 0.639232 Cl\n0.844483 0.106098 0.860768 Cl\n0.344483 0.393902 0.139232 Cl\n0.155517 0.893902 0.860768 Cl\n0.655517 0.606098 0.139232 Cl\n0.893902 0.844483 0.139232 Cl\n0.655517 0.393902 0.639232 Cl\n0.393902 0.655517 0.860768 Cl\n0.393902 0.344483 0.360768 Cl\n0.606098 0.655517 0.360768 Cl\n0.606098 0.344483 0.860768 Cl\n0.155517 0.106098 0.360768 Cl\n0.106098 0.155517 0.139232 Cl\n",
"nsites": 16,
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"elements": [
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"volume": 1135.6489244522656,
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{
"id": "mp-643706",
"created_at": "2022-09-04T14:42:41.963805Z",
"structure_string": "Cs6 Mn2 H10\n1.0\n-4.220438 4.220438 6.318878\n4.220438 -4.220438 6.318878\n4.220438 4.220438 -6.318878\nCs Mn H\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.183376 0.683376 0.866751 Cs\n0.816624 0.316624 0.133249 Cs\n0.683376 0.816624 0.500000 Cs\n0.316624 0.183376 0.500000 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.453286 0.953286 0.738498 H\n0.214788 0.714788 0.261502 H\n0.953286 0.214788 0.500000 H\n0.714788 0.453286 0.500000 H\n0.546714 0.046714 0.261502 H\n0.785212 0.285212 0.738498 H\n0.046714 0.785212 0.500000 H\n0.285212 0.546714 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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"volume": 450.2098692404759,
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"formula_full": "Cs6 Mn2 H10",
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{
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"structure_string": "Mn10 H16 S6 O32\n1.0\n7.637581 0.000000 -1.568301\n0.000000 8.704931 0.000000\n-0.037500 0.000000 11.024207\nMn H S O\n10 16 6 32\ndirect\n0.549130 0.750000 0.109110 Mn\n0.450870 0.250000 0.890890 Mn\n0.192403 0.051701 0.104767 Mn\n0.807597 0.551701 0.895233 Mn\n0.807597 0.948299 0.895233 Mn\n0.192403 0.448299 0.104767 Mn\n0.548841 0.946039 0.360858 Mn\n0.451159 0.446039 0.639142 Mn\n0.451159 0.053961 0.639142 Mn\n0.548841 0.553961 0.360858 Mn\n0.886863 0.030362 0.331765 H\n0.113137 0.530362 0.668235 H\n0.113137 0.969638 0.668235 H\n0.886863 0.469638 0.331765 H\n0.857683 0.122448 0.451621 H\n0.142317 0.622448 0.548379 H\n0.142317 0.877552 0.548379 H\n0.857683 0.377552 0.451621 H\n0.530018 0.061804 0.135767 H\n0.469982 0.561804 0.864233 H\n0.469982 0.938196 0.864233 H\n0.530018 0.438196 0.135767 H\n0.808770 0.750000 0.335834 H\n0.191229 0.250000 0.664166 H\n0.868780 0.750000 0.079669 H\n0.131220 0.250000 0.920331 H\n0.163576 0.750000 0.887322 S\n0.836424 0.250000 0.112678 S\n0.268589 0.250000 0.386336 S\n0.731411 0.750000 0.613664 S\n0.149979 0.750000 0.307414 S\n0.850021 0.250000 0.692586 S\n0.364192 0.750000 0.933022 O\n0.635808 0.250000 0.066978 O\n0.096530 0.891219 0.951194 O\n0.903470 0.391219 0.048806 O\n0.903470 0.108781 0.048806 O\n0.096530 0.608781 0.951194 O\n0.387346 0.108970 0.432483 O\n0.612654 0.608970 0.567517 O\n0.612654 0.891030 0.567517 O\n0.387346 0.391030 0.432483 O\n0.250965 0.250000 0.244078 O\n0.749035 0.750000 0.755922 O\n0.074392 0.750000 0.421330 O\n0.925608 0.250000 0.578670 O\n0.347303 0.750000 0.341843 O\n0.652697 0.250000 0.658157 O\n0.090077 0.609092 0.234657 O\n0.909923 0.109092 0.765343 O\n0.909923 0.390908 0.765343 O\n0.090077 0.890908 0.234657 O\n0.799098 0.064175 0.377624 O\n0.200902 0.564175 0.622376 O\n0.200902 0.935825 0.622376 O\n0.799098 0.435825 0.377624 O\n0.460435 0.976880 0.159644 O\n0.539565 0.476880 0.840356 O\n0.539565 0.023120 0.840356 O\n0.460435 0.523120 0.159644 O\n0.681817 0.750000 0.303897 O\n0.318183 0.250000 0.696103 O\n0.762227 0.750000 0.014899 O\n0.237773 0.250000 0.985101 O\n",
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"elements": [
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],
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"formula_full": "Mn10 H16 S6 O32",
"formula_reduced": "Mn5H8S3O16",
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"updated_at": "2021-11-28T01:36:09.126000Z",
"spacegroup": 11
},
{
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"created_at": "2022-09-04T14:42:28.479836Z",
"structure_string": "Tb1 S1\n1.0\n0.000000 2.776607 2.776607\n2.776607 0.000000 2.776607\n2.776607 2.776607 0.000000\nTb S\n1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 S\n",
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"elements": [
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],
"chemical_system": "S-Tb",
"density": 7.407766487379315,
"density_atomic": 0.04671504347693532,
"volume": 42.81276118232583,
"volume_molar": 12.891223708211509,
"formula_full": "Tb1 S1",
"formula_reduced": "TbS",
"formula_anonymous": "AB",
"energy": -13.28725098,
"energy_per_atom": -6.64362549,
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"energy_uncorrected": -12.78425098,
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"updated_at": "2021-11-28T01:35:54.226000Z",
"spacegroup": 225
},
{
"id": "mp-4322",
"created_at": "2022-09-04T14:42:47.693270Z",
"structure_string": "Pr1 Co2 B2\n1.0\n-1.795455 1.795455 5.045880\n1.795455 -1.795455 5.045880\n1.795455 1.795455 -5.045880\nPr Co B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.664490 0.664490 0.000000 B\n0.335510 0.335510 0.000000 B\n",
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"elements": [
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],
"chemical_system": "B-Co-Pr",
"density": 7.156077156626142,
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"volume": 65.06477897723724,
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"formula_full": "Pr1 Co2 B2",
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"updated_at": "2021-11-28T01:35:55.132000Z",
"spacegroup": 139
}
]
}