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{
"id": "mp-1193772",
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{
"id": "mp-1068685",
"created_at": "2022-09-04T14:41:08.351331Z",
"structure_string": "U2 Pt1 C2\n1.0\n-1.761647 1.761647 6.256317\n1.761647 -1.761647 6.256317\n1.761647 1.761647 -6.256317\nU Pt C\n2 1 2\ndirect\n0.648694 0.648694 0.000000 U\n0.351306 0.351306 0.000000 U\n0.000000 0.000000 0.000000 Pt\n0.831312 0.831312 0.000000 C\n0.168688 0.168688 0.000000 C\n",
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"spacegroup": 139
},
{
"id": "mp-560129",
"created_at": "2022-09-04T14:41:08.360075Z",
"structure_string": "Na3 La2 B3 O9\n1.0\n3.677474 -5.693247 0.000000\n3.677474 5.693247 0.000000\n0.000000 0.000000 5.183125\nNa La B O\n3 2 3 9\ndirect\n0.457569 0.457569 0.000000 Na\n0.129082 0.129082 0.500000 Na\n0.711457 0.711457 0.500000 Na\n0.616878 0.043251 0.000000 La\n0.043251 0.616878 0.000000 La\n0.721561 0.291857 0.500000 B\n0.058006 0.058006 0.000000 B\n0.291857 0.721561 0.500000 B\n0.867726 0.867726 0.000000 O\n0.045157 0.255419 0.000000 O\n0.099700 0.749734 0.500000 O\n0.700649 0.382903 0.733624 O\n0.255419 0.045157 0.000000 O\n0.749734 0.099700 0.500000 O\n0.382903 0.700649 0.733624 O\n0.700649 0.382903 0.266376 O\n0.382903 0.700649 0.266376 O\n",
"nsites": 17,
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"elements": [
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"B",
"O"
],
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"density": 4.00305937456889,
"density_atomic": 0.07832810254021719,
"volume": 217.03576939415112,
"volume_molar": 7.688352666155753,
"formula_full": "Na3 La2 B3 O9",
"formula_reduced": "Na3La2(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -129.83919175,
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},
{
"id": "mp-1225494",
"created_at": "2022-09-04T14:41:08.364592Z",
"structure_string": "Er1 Cu1 Si1\n1.0\n2.056711 -3.562329 0.000000\n2.056711 3.562329 0.000000\n0.000000 0.000000 3.682807\nEr Cu Si\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Er\n0.000000 0.000000 0.500000 Cu\n0.333333 0.666667 0.500000 Si\n",
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"volume": 53.96550591428475,
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"formula_full": "Er1 Cu1 Si1",
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"formula_anonymous": "ABC",
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"spacegroup": 187
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{
"id": "mp-510479",
"created_at": "2022-09-04T14:41:08.375319Z",
"structure_string": "Ba4 Eu8 Zn4 O20\n1.0\n5.842811 0.000000 0.000000\n0.000000 7.304115 0.000000\n0.000000 0.000000 12.686755\nBa Eu Zn O\n4 8 4 20\ndirect\n0.250000 0.923704 0.900630 Ba\n0.750000 0.076296 0.099370 Ba\n0.750000 0.423704 0.599370 Ba\n0.250000 0.576296 0.400630 Ba\n0.250000 0.117714 0.289864 Eu\n0.750000 0.882286 0.710136 Eu\n0.750000 0.617714 0.210136 Eu\n0.250000 0.382286 0.789864 Eu\n0.250000 0.394533 0.072282 Eu\n0.750000 0.605467 0.927718 Eu\n0.750000 0.894533 0.427718 Eu\n0.250000 0.105467 0.572282 Eu\n0.250000 0.694370 0.650046 Zn\n0.750000 0.305630 0.349954 Zn\n0.750000 0.194370 0.849954 Zn\n0.250000 0.805630 0.150046 Zn\n0.992307 0.171685 0.435965 O\n0.492307 0.828315 0.564035 O\n0.007693 0.671685 0.064035 O\n0.507693 0.328315 0.935965 O\n0.007693 0.828315 0.564035 O\n0.507693 0.171685 0.435965 O\n0.992307 0.328315 0.935965 O\n0.492307 0.671685 0.064035 O\n0.505229 0.353204 0.226152 O\n0.005229 0.646796 0.773848 O\n0.494771 0.853204 0.273848 O\n0.994771 0.146796 0.726152 O\n0.494771 0.646796 0.773848 O\n0.994771 0.353204 0.226152 O\n0.505229 0.146796 0.726152 O\n0.005229 0.853204 0.273848 O\n0.250000 0.066378 0.098526 O\n0.750000 0.933622 0.901474 O\n0.750000 0.566378 0.401474 O\n0.250000 0.433622 0.598526 O\n",
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"elements": [
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"chemical_system": "Ba-Eu-O-Zn",
"density": 7.197079720924071,
"density_atomic": 0.06649094526445742,
"volume": 541.4271049511416,
"volume_molar": 9.057083992486298,
"formula_full": "Ba4 Eu8 Zn4 O20",
"formula_reduced": "BaEu2ZnO5",
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"energy": -294.02712812999994,
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{
"id": "mp-542729",
"created_at": "2022-09-04T14:41:08.378582Z",
"structure_string": "Dy3 Ni13 B2\n1.0\n2.464132 -4.268001 0.000000\n2.464132 4.268001 0.000000\n0.000000 0.000000 10.906374\nDy Ni B\n3 13 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.327708 Dy\n0.000000 0.000000 0.672292 Dy\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.333333 0.666667 0.318924 Ni\n0.666667 0.333333 0.318924 Ni\n0.666667 0.333333 0.681076 Ni\n0.333333 0.666667 0.681076 Ni\n0.500000 0.000000 0.133449 Ni\n0.500000 0.500000 0.133449 Ni\n0.000000 0.500000 0.133449 Ni\n0.500000 0.000000 0.866551 Ni\n0.500000 0.500000 0.866551 Ni\n0.000000 0.500000 0.866551 Ni\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n",
"nsites": 18,
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"elements": [
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],
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"density": 9.20839298608512,
"density_atomic": 0.0784645777382777,
"volume": 229.40287858350362,
"volume_molar": 7.674980142105824,
"formula_full": "Dy3 Ni13 B2",
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"energy": -110.11343467,
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{
"id": "mp-774904",
"created_at": "2022-09-04T14:41:08.379877Z",
"structure_string": "Li8 Ti2 Co16 O36\n1.0\n2.848876 0.000000 0.000000\n0.000000 8.684954 0.000000\n0.000000 0.000000 24.261248\nLi Ti Co O\n8 2 16 36\ndirect\n0.000000 0.925884 0.001819 Li\n0.000000 0.958329 0.200687 Li\n0.000000 0.041671 0.700687 Li\n0.000000 0.074116 0.501819 Li\n0.000000 0.444289 0.521251 Li\n0.000000 0.443115 0.292620 Li\n0.000000 0.556885 0.792620 Li\n0.000000 0.555711 0.021251 Li\n0.000000 0.254791 0.396107 Ti\n0.000000 0.745209 0.896107 Ti\n0.000000 0.754624 0.501350 Co\n0.000000 0.764227 0.106887 Co\n0.000000 0.775800 0.308330 Co\n0.500000 0.891692 0.587594 Co\n0.500000 0.896536 0.804502 Co\n0.500000 0.103464 0.304502 Co\n0.500000 0.108308 0.087594 Co\n0.000000 0.224200 0.808330 Co\n0.000000 0.235773 0.606887 Co\n0.000000 0.245376 0.001350 Co\n0.000000 0.271171 0.185941 Co\n0.500000 0.382250 0.913943 Co\n0.500000 0.395745 0.691708 Co\n0.500000 0.604255 0.191708 Co\n0.500000 0.617750 0.413943 Co\n0.000000 0.728829 0.685941 Co\n0.000000 0.757416 0.422391 O\n0.000000 0.746738 0.579957 O\n0.500000 0.800566 0.942981 O\n0.500000 0.802114 0.160159 O\n0.500000 0.864490 0.664760 O\n0.000000 0.851149 0.757358 O\n0.500000 0.901274 0.508776 O\n0.500000 0.898574 0.278678 O\n0.000000 0.943798 0.853874 O\n0.000000 0.966769 0.088544 O\n0.000000 0.033231 0.588544 O\n0.000000 0.056202 0.353874 O\n0.500000 0.101426 0.778678 O\n0.500000 0.098726 0.008776 O\n0.000000 0.148851 0.257358 O\n0.500000 0.135510 0.164760 O\n0.500000 0.197886 0.660159 O\n0.500000 0.199434 0.442981 O\n0.000000 0.253262 0.079957 O\n0.000000 0.242584 0.922391 O\n0.500000 0.288114 0.558963 O\n0.500000 0.303638 0.336181 O\n0.500000 0.347914 0.837061 O\n0.000000 0.357634 0.740589 O\n0.500000 0.394940 0.991867 O\n0.500000 0.397706 0.212239 O\n0.000000 0.431298 0.641473 O\n0.000000 0.472966 0.411410 O\n0.000000 0.527034 0.911410 O\n0.000000 0.568702 0.141473 O\n0.500000 0.602294 0.712239 O\n0.500000 0.605060 0.491867 O\n0.000000 0.642366 0.240589 O\n0.500000 0.652086 0.337061 O\n0.500000 0.696362 0.836181 O\n0.500000 0.711886 0.058963 O\n",
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"formula_full": "Li8 Ti2 Co16 O36",
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"spacegroup": 26
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{
"id": "mp-756289",
"created_at": "2022-09-04T14:41:08.342865Z",
"structure_string": "Li4 Mn4 Fe4 O16\n1.0\n5.888174 0.000000 0.000000\n0.000000 5.888174 0.000000\n0.000000 0.000000 8.263569\nLi Mn Fe O\n4 4 4 16\ndirect\n0.000000 0.228561 0.000000 Li\n0.000000 0.771439 0.500000 Li\n0.228561 0.000000 0.250000 Li\n0.771439 0.000000 0.750000 Li\n0.238585 0.500000 0.250000 Mn\n0.500000 0.238585 0.000000 Mn\n0.500000 0.761415 0.500000 Mn\n0.761415 0.500000 0.750000 Mn\n0.255302 0.255302 0.625000 Fe\n0.255302 0.744698 0.875000 Fe\n0.744698 0.255302 0.375000 Fe\n0.744698 0.744698 0.125000 Fe\n0.015469 0.268455 0.256809 O\n0.015469 0.731545 0.243191 O\n0.268455 0.015469 0.993191 O\n0.268455 0.984531 0.506809 O\n0.263937 0.480603 0.015458 O\n0.263937 0.519397 0.484542 O\n0.480603 0.263937 0.234542 O\n0.480603 0.736063 0.265458 O\n0.519397 0.263937 0.765458 O\n0.519397 0.736063 0.734542 O\n0.736063 0.519397 0.515458 O\n0.736063 0.480603 0.984542 O\n0.731545 0.015469 0.006809 O\n0.731545 0.984531 0.493191 O\n0.984531 0.268455 0.743191 O\n0.984531 0.731545 0.756809 O\n",
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{
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"structure_string": "Li2 Si12 Bi18 O52\n1.0\n4.859098 -8.416204 0.000000\n4.859098 8.416204 0.000000\n0.000000 0.000000 14.149319\nLi Si Bi O\n2 12 18 52\ndirect\n0.333333 0.666667 0.242156 Li\n0.666667 0.333333 0.757844 Li\n0.029545 0.627827 0.372374 Si\n0.024550 0.624165 0.874439 Si\n0.599615 0.975450 0.874439 Si\n0.598282 0.970455 0.372374 Si\n0.375835 0.400385 0.874439 Si\n0.372173 0.401718 0.372374 Si\n0.627827 0.598282 0.627626 Si\n0.624165 0.599615 0.125561 Si\n0.401718 0.029545 0.627626 Si\n0.400385 0.024550 0.125561 Si\n0.970455 0.372173 0.627626 Si\n0.975450 0.375835 0.125561 Si\n0.987938 0.759024 0.626756 Bi\n0.989090 0.758723 0.126030 Bi\n0.333333 0.666667 0.744731 Bi\n0.333333 0.666667 0.019698 Bi\n0.333333 0.666667 0.486476 Bi\n0.240976 0.228914 0.626756 Bi\n0.241277 0.230368 0.126030 Bi\n0.228914 0.987938 0.373244 Bi\n0.230368 0.989090 0.873970 Bi\n0.771086 0.012062 0.626756 Bi\n0.769632 0.010910 0.126030 Bi\n0.758723 0.769632 0.873970 Bi\n0.759024 0.771086 0.373244 Bi\n0.666667 0.333333 0.980302 Bi\n0.666667 0.333333 0.513524 Bi\n0.666667 0.333333 0.255269 Bi\n0.010910 0.241277 0.873970 Bi\n0.012062 0.240976 0.373244 Bi\n0.079466 0.759294 0.286015 O\n0.090041 0.750531 0.784072 O\n0.089796 0.748385 0.965459 O\n0.095924 0.749134 0.465386 O\n0.132273 0.534697 0.370888 O\n0.121545 0.525673 0.871865 O\n0.335796 0.838225 0.626316 O\n0.324541 0.831510 0.127855 O\n0.168490 0.493031 0.127855 O\n0.161775 0.497570 0.626316 O\n0.402424 0.867727 0.370888 O\n0.404127 0.878455 0.871865 O\n0.000000 0.000000 0.873145 O\n0.000000 0.000000 0.622249 O\n0.000000 0.000000 0.377751 O\n0.000000 0.000000 0.126855 O\n0.250866 0.346790 0.465386 O\n0.249469 0.339510 0.784072 O\n0.251615 0.341411 0.965459 O\n0.240706 0.320173 0.286015 O\n0.502430 0.664204 0.626316 O\n0.506969 0.675459 0.127855 O\n0.465303 0.597576 0.370888 O\n0.474327 0.595873 0.871865 O\n0.653210 0.904076 0.465386 O\n0.658589 0.910204 0.965459 O\n0.660490 0.909959 0.784072 O\n0.679827 0.920534 0.286015 O\n0.346790 0.095924 0.534614 O\n0.320173 0.079466 0.713985 O\n0.341411 0.089796 0.034541 O\n0.339510 0.090041 0.215928 O\n0.534697 0.402424 0.629112 O\n0.525673 0.404127 0.128135 O\n0.493031 0.324541 0.872145 O\n0.497570 0.335796 0.373684 O\n0.748385 0.658589 0.034541 O\n0.750531 0.660490 0.215928 O\n0.749134 0.653210 0.534614 O\n0.759294 0.679827 0.713985 O\n0.597576 0.132273 0.629112 O\n0.595873 0.121545 0.128135 O\n0.831510 0.506969 0.872145 O\n0.838225 0.502430 0.373684 O\n0.675459 0.168490 0.872145 O\n0.664204 0.161775 0.373684 O\n0.867727 0.465303 0.629112 O\n0.878455 0.474327 0.128135 O\n0.910204 0.251615 0.034541 O\n0.904076 0.250866 0.534614 O\n0.920534 0.240706 0.713985 O\n0.909959 0.249469 0.215928 O\n",
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"formula_full": "Li2 Si12 Bi18 O52",
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"updated_at": "2021-11-28T01:35:21.783000Z",
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},
{
"id": "mp-1173863",
"created_at": "2022-09-04T14:41:08.402873Z",
"structure_string": "Mg6 Ti12 O30\n1.0\n11.292767 -0.870830 0.000000\n-1.502076 5.047138 0.000000\n0.000000 0.000000 10.075584\nMg Ti O\n6 12 30\ndirect\n0.066911 0.393099 0.251726 Mg\n0.285751 0.719771 0.432952 Mg\n0.380915 0.280229 0.932952 Mg\n0.599756 0.606901 0.751726 Mg\n0.731214 0.386276 0.251019 Mg\n0.935452 0.613724 0.751019 Mg\n0.042541 0.263575 0.559904 Ti\n0.044657 0.267312 0.938822 Ti\n0.269538 0.617776 0.751104 Ti\n0.290453 0.733599 0.061518 Ti\n0.376213 0.266401 0.561518 Ti\n0.397129 0.382224 0.251104 Ti\n0.624126 0.736425 0.059904 Ti\n0.622010 0.732688 0.438822 Ti\n0.710075 0.266743 0.568877 Ti\n0.709443 0.273910 0.934543 Ti\n0.956592 0.733257 0.068877 Ti\n0.957224 0.726090 0.434543 Ti\n0.016633 0.094684 0.113749 O\n0.019247 0.086333 0.385925 O\n0.083918 0.465195 0.747076 O\n0.107500 0.635881 0.070335 O\n0.096226 0.614286 0.434210 O\n0.226885 0.369758 0.569340 O\n0.224680 0.383486 0.930117 O\n0.263450 0.523621 0.242845 O\n0.317393 0.911493 0.623156 O\n0.316622 0.886729 0.883194 O\n0.350044 0.113271 0.383194 O\n0.349274 0.088507 0.123156 O\n0.403217 0.476379 0.742845 O\n0.439781 0.630242 0.069340 O\n0.441986 0.616514 0.430117 O\n0.559167 0.364119 0.570335 O\n0.570441 0.385714 0.934210 O\n0.582749 0.534805 0.247076 O\n0.650034 0.905316 0.613749 O\n0.647420 0.913667 0.885925 O\n0.682442 0.082516 0.386185 O\n0.688054 0.090457 0.112735 O\n0.741588 0.437809 0.748079 O\n0.771791 0.631160 0.066343 O\n0.766204 0.611143 0.436243 O\n0.894876 0.368840 0.566343 O\n0.900463 0.388857 0.936243 O\n0.925078 0.562191 0.248079 O\n0.978613 0.909543 0.612735 O\n0.984225 0.917484 0.886185 O\n",
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{
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"structure_string": "U2 Fe2 S6\n1.0\n1.837347 -5.352061 0.000000\n1.837347 5.352061 0.000000\n0.000000 0.000000 8.491823\nU Fe S\n2 2 6\ndirect\n0.766913 0.233087 0.750000 U\n0.233087 0.766913 0.250000 U\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.369292 0.630708 0.544029 S\n0.630708 0.369292 0.455971 S\n0.630708 0.369292 0.044029 S\n0.369292 0.630708 0.955971 S\n0.078272 0.921728 0.750000 S\n0.921728 0.078272 0.250000 S\n",
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],
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"formula_full": "U2 Fe2 S6",
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{
"id": "mp-776591",
"created_at": "2022-09-04T14:41:08.435536Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.488617 0.000000 0.000000\n-2.547012 6.981971 0.000000\n-0.371794 -1.504200 14.265790\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.256048 0.861944 0.695257 Li\n0.068225 0.465956 0.640715 Li\n0.407819 0.796846 0.974983 Li\n0.593851 0.202624 0.025904 Li\n0.932701 0.538317 0.357767 Li\n0.743236 0.132748 0.305797 Li\n0.335808 0.335428 0.835490 Mn\n0.666757 0.667543 0.667204 Mn\n0.668324 0.667265 0.166145 Mn\n0.334019 0.334194 0.331994 V\n0.994337 0.996795 0.499125 V\n0.001454 0.999051 0.000010 V\n0.013761 0.379104 0.145640 P\n0.320042 0.953629 0.186963 P\n0.348497 0.714940 0.480907 P\n0.640511 0.284691 0.518465 P\n0.681918 0.047810 0.812881 P\n0.992370 0.618723 0.854624 P\n0.052504 0.987548 0.325229 H\n0.278018 0.347635 0.007401 H\n0.390411 0.324811 0.661310 H\n0.616690 0.682550 0.338562 H\n0.722395 0.651754 0.992336 H\n0.943037 0.009134 0.675981 H\n0.093129 0.830530 0.902271 O\n0.059698 0.841219 0.225066 O\n0.137659 0.796243 0.447687 O\n0.211587 0.542771 0.885839 O\n0.297810 0.958389 0.078313 O\n0.036055 0.373437 0.254404 O\n0.351138 0.708349 0.587882 O\n0.249794 0.506036 0.430901 O\n0.054609 0.096966 0.371834 O\n0.274408 0.491689 0.107847 O\n0.280584 0.238223 0.961298 O\n0.576745 0.835540 0.766048 O\n0.541370 0.878278 0.214371 O\n0.388818 0.434348 0.706552 O\n0.619562 0.826432 0.447342 O\n0.371246 0.172760 0.552241 O\n0.617644 0.573460 0.292972 O\n0.461079 0.125247 0.786831 O\n0.423117 0.165502 0.233289 O\n0.721296 0.761005 0.039060 O\n0.729663 0.507918 0.892343 O\n0.942807 0.898834 0.629698 O\n0.744266 0.494632 0.567070 O\n0.629776 0.291785 0.409782 O\n0.979621 0.623028 0.747242 O\n0.705811 0.043167 0.921634 O\n0.792420 0.454500 0.118885 O\n0.852041 0.201627 0.547496 O\n0.942372 0.159415 0.774335 O\n0.911140 0.167628 0.098779 O\n",
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
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"spacegroup": 1
}
]
}