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{
"id": "mp-1195908",
"created_at": "2022-09-04T14:43:03.160757Z",
"structure_string": "Na6 U12 V2 F60\n1.0\n4.941681 -8.559243 0.000000\n4.941681 8.559243 0.000000\n0.000000 0.000000 13.133142\nNa U V F\n6 12 2 60\ndirect\n0.666667 0.333333 0.662609 Na\n0.666667 0.333333 0.162609 Na\n0.333333 0.666667 0.337391 Na\n0.333333 0.666667 0.837391 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.076219 0.676641 0.601940 U\n0.600422 0.923781 0.601940 U\n0.323359 0.399578 0.601940 U\n0.076219 0.399578 0.101940 U\n0.323359 0.923781 0.101940 U\n0.600422 0.676641 0.101940 U\n0.923781 0.323359 0.398060 U\n0.399578 0.076219 0.398060 U\n0.676641 0.600422 0.398060 U\n0.923781 0.600422 0.898060 U\n0.676641 0.076219 0.898060 U\n0.399578 0.323359 0.898060 U\n0.000000 0.000000 0.750000 V\n0.000000 0.000000 0.250000 V\n0.869521 0.566065 0.715476 F\n0.696544 0.130479 0.715476 F\n0.433935 0.303456 0.715476 F\n0.869521 0.303456 0.215476 F\n0.433935 0.130479 0.215476 F\n0.696544 0.566065 0.215476 F\n0.130479 0.433935 0.284524 F\n0.303456 0.869521 0.284524 F\n0.566065 0.696544 0.284524 F\n0.130479 0.696544 0.784524 F\n0.566065 0.869521 0.784524 F\n0.303456 0.433935 0.784524 F\n0.884413 0.691453 0.519958 F\n0.807039 0.115587 0.519958 F\n0.308547 0.192961 0.519958 F\n0.884413 0.192961 0.019958 F\n0.308547 0.115587 0.019958 F\n0.807039 0.691453 0.019958 F\n0.115587 0.308547 0.480042 F\n0.192961 0.884413 0.480042 F\n0.691453 0.807039 0.480042 F\n0.115587 0.807039 0.980042 F\n0.691453 0.884413 0.980042 F\n0.192961 0.308547 0.980042 F\n0.119574 0.587541 0.449917 F\n0.467967 0.880426 0.449917 F\n0.412459 0.532033 0.449917 F\n0.119574 0.532033 0.949917 F\n0.412459 0.880426 0.949917 F\n0.467967 0.587541 0.949917 F\n0.880426 0.412459 0.550083 F\n0.532033 0.119574 0.550083 F\n0.587541 0.467967 0.550083 F\n0.880426 0.467967 0.050083 F\n0.587541 0.119574 0.050083 F\n0.532033 0.412459 0.050083 F\n0.085601 0.895464 0.657602 F\n0.809863 0.914399 0.657602 F\n0.104536 0.190137 0.657602 F\n0.085601 0.190137 0.157602 F\n0.104536 0.914399 0.157602 F\n0.809863 0.895464 0.157602 F\n0.914399 0.104536 0.342398 F\n0.190137 0.085601 0.342398 F\n0.895464 0.809863 0.342398 F\n0.914399 0.809863 0.842398 F\n0.895464 0.085601 0.842398 F\n0.190137 0.104536 0.842398 F\n0.340235 0.828204 0.636691 F\n0.487969 0.659765 0.636691 F\n0.171796 0.512031 0.636691 F\n0.340235 0.512031 0.136691 F\n0.171796 0.659765 0.136691 F\n0.487969 0.828204 0.136691 F\n0.659765 0.171796 0.363309 F\n0.512031 0.340235 0.363309 F\n0.828204 0.487969 0.363309 F\n0.659765 0.487969 0.863309 F\n0.828204 0.340235 0.863309 F\n0.512031 0.171796 0.863309 F\n",
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"formula_full": "Na6 U12 V2 F60",
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"energy": -577.1453707000001,
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},
{
"id": "mp-1224355",
"created_at": "2022-09-04T14:43:03.671652Z",
"structure_string": "Mo30 Pb6 Se38\n1.0\n19.724186 0.000000 0.000000\n0.000000 9.916300 0.000000\n0.000000 4.790593 8.687944\nMo Pb Se\n30 6 38\ndirect\n0.750000 0.484052 0.346938 Mo\n0.750000 0.338873 0.169795 Mo\n0.750000 0.170494 0.481281 Mo\n0.250000 0.515948 0.653062 Mo\n0.250000 0.661127 0.830205 Mo\n0.250000 0.829506 0.518719 Mo\n0.635194 0.494227 0.187712 Mo\n0.635168 0.189983 0.311452 Mo\n0.635331 0.321272 0.491295 Mo\n0.135194 0.505773 0.812288 Mo\n0.135168 0.810017 0.688548 Mo\n0.135331 0.678728 0.508705 Mo\n0.364806 0.505773 0.812288 Mo\n0.364832 0.810017 0.688548 Mo\n0.364669 0.678728 0.508705 Mo\n0.864806 0.494227 0.187712 Mo\n0.864832 0.189983 0.311452 Mo\n0.864669 0.321272 0.491295 Mo\n0.557212 0.834450 0.151389 Mo\n0.555488 0.152401 0.016789 Mo\n0.557142 0.013041 0.845329 Mo\n0.057212 0.165550 0.848611 Mo\n0.055488 0.847599 0.983211 Mo\n0.057142 0.986959 0.154671 Mo\n0.442788 0.165550 0.848611 Mo\n0.444512 0.847599 0.983211 Mo\n0.442858 0.986959 0.154671 Mo\n0.942788 0.834450 0.151389 Mo\n0.944512 0.152401 0.016789 Mo\n0.942858 0.013041 0.845329 Mo\n0.610538 0.654972 0.666149 Pb\n0.110538 0.345028 0.333851 Pb\n0.389462 0.345028 0.333851 Pb\n0.889462 0.654972 0.666149 Pb\n0.750000 0.956347 0.826111 Pb\n0.250000 0.043653 0.173889 Pb\n0.750000 0.631583 0.050007 Se\n0.750000 0.040998 0.310358 Se\n0.750000 0.318267 0.643143 Se\n0.250000 0.368417 0.949993 Se\n0.250000 0.959002 0.689642 Se\n0.250000 0.681733 0.356857 Se\n0.659158 0.000745 0.028190 Se\n0.159158 0.999255 0.971810 Se\n0.340842 0.999255 0.971810 Se\n0.840842 0.000745 0.028190 Se\n0.554662 0.712235 0.968761 Se\n0.550350 0.968697 0.317040 Se\n0.551490 0.318281 0.717836 Se\n0.054662 0.287765 0.031239 Se\n0.050350 0.031303 0.682960 Se\n0.051490 0.681719 0.282164 Se\n0.445338 0.287765 0.031239 Se\n0.449650 0.031303 0.682960 Se\n0.448510 0.681719 0.282164 Se\n0.945338 0.712235 0.968761 Se\n0.949650 0.968697 0.317040 Se\n0.948510 0.318281 0.717836 Se\n0.641790 0.621586 0.373608 Se\n0.641771 0.370717 0.006431 Se\n0.633804 0.013687 0.608653 Se\n0.141790 0.378414 0.626392 Se\n0.141771 0.629283 0.993569 Se\n0.133804 0.986313 0.391347 Se\n0.358210 0.378414 0.626392 Se\n0.358229 0.629283 0.993569 Se\n0.366196 0.986313 0.391347 Se\n0.858210 0.621586 0.373608 Se\n0.858229 0.370717 0.006431 Se\n0.866196 0.013687 0.608653 Se\n0.032817 0.664662 0.668755 Se\n0.532817 0.335338 0.331245 Se\n0.967183 0.335338 0.331245 Se\n0.467183 0.664662 0.668755 Se\n",
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"density": 6.959499210630608,
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"volume": 1699.283182556123,
"volume_molar": 13.828814211423985,
"formula_full": "Mo30 Pb6 Se38",
"formula_reduced": "Mo15Pb3Se19",
"formula_anonymous": "A3B15C19",
"energy": -534.3722330200001,
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"spacegroup": 11
},
{
"id": "mp-1186869",
"created_at": "2022-09-04T14:43:03.714045Z",
"structure_string": "Rb3 Ta1\n1.0\n0.000000 4.716138 4.716138\n4.716138 0.000000 4.716138\n4.716138 4.716138 0.000000\nRb Ta\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ta\n",
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"energy": -8.96971913,
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},
{
"id": "mp-1235289",
"created_at": "2022-09-04T14:43:03.815002Z",
"structure_string": "Li1 Fe8 O14 F2\n1.0\n-4.632793 4.730024 -2.971453\n4.695468 4.785155 -2.983015\n-0.024025 -4.760072 -2.979406\nLi Fe O F\n1 8 14 2\ndirect\n0.744979 0.738243 0.972839 Li\n0.753497 0.237743 0.503759 Fe\n0.496210 0.016447 0.984299 Fe\n0.248756 0.262562 0.525462 Fe\n0.748064 0.765721 0.482857 Fe\n0.504695 0.494482 0.012843 Fe\n0.991883 0.002704 0.001160 Fe\n0.247903 0.755603 0.504050 Fe\n0.027274 0.480974 0.032214 Fe\n0.982988 0.182639 0.351430 O\n0.934983 0.226990 0.848688 O\n0.571851 0.271882 0.165718 O\n0.315147 0.030281 0.656546 O\n0.526700 0.324294 0.672968 O\n0.776541 0.563690 0.164085 O\n0.720262 0.932703 0.814698 O\n0.237046 0.435913 0.870854 O\n0.485319 0.680582 0.343420 O\n0.678242 0.968160 0.299209 O\n0.192918 0.480779 0.376184 O\n0.439085 0.746631 0.847439 O\n0.060354 0.767597 0.157258 O\n0.015992 0.824737 0.654241 O\n0.820241 0.531022 0.678202 F\n0.275364 0.073915 0.162910 F\n",
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{
"id": "mp-1299584",
"created_at": "2022-09-04T14:43:04.032181Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n-3.064021 -2.882844 4.205927\n2.922551 -3.059788 4.239302\n0.233164 6.004137 8.493913\nLi Ti V O\n8 4 4 16\ndirect\n0.250440 0.750483 0.248680 Li\n0.750179 0.249518 0.750105 Li\n0.500046 0.499722 0.000212 Li\n0.998948 0.001450 0.500614 Li\n0.750332 0.252162 0.248853 Li\n0.249394 0.747525 0.750739 Li\n0.248650 0.252183 0.248865 Li\n0.752350 0.747503 0.750739 Li\n0.503092 0.994042 0.002048 Ti\n0.996830 0.507111 0.497103 Ti\n0.000813 0.994057 0.002037 Ti\n0.498936 0.507079 0.497096 Ti\n0.252533 0.245851 0.749078 V\n0.498181 0.001835 0.501803 V\n0.746565 0.753106 0.253789 V\n0.003343 0.496192 0.997142 V\n0.378862 0.856502 0.384451 O\n0.895759 0.347267 0.876245 O\n0.880209 0.856518 0.384453 O\n0.380719 0.347262 0.876248 O\n0.621596 0.647332 0.117615 O\n0.120498 0.150816 0.622096 O\n0.113477 0.647328 0.117610 O\n0.606580 0.150817 0.622107 O\n0.134876 0.114165 0.116100 O\n0.633916 0.616620 0.615560 O\n0.866431 0.382333 0.384780 O\n0.366605 0.884601 0.882174 O\n0.632791 0.118636 0.115805 O\n0.135142 0.611189 0.618518 O\n0.365087 0.386317 0.383480 O\n0.866821 0.882477 0.883853 O\n",
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"formula_full": "Li8 Ti4 V4 O16",
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{
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"structure_string": "Si16 O32\n1.0\n9.062421 0.000000 0.000000\n0.000000 9.062421 0.000000\n0.000000 0.000000 8.144228\nSi O\n16 32\ndirect\n0.555399 0.282461 0.437183 Si\n0.282461 0.555399 0.937183 Si\n0.555399 0.717539 0.062817 Si\n0.717539 0.555399 0.562817 Si\n0.944601 0.782461 0.437183 Si\n0.282461 0.444601 0.562817 Si\n0.217539 0.055399 0.937183 Si\n0.055399 0.782461 0.062817 Si\n0.444601 0.717539 0.437183 Si\n0.217539 0.944601 0.562817 Si\n0.055399 0.217539 0.437183 Si\n0.782461 0.055399 0.562817 Si\n0.717539 0.444601 0.937183 Si\n0.444601 0.282461 0.062817 Si\n0.944601 0.217539 0.062817 Si\n0.782461 0.944601 0.937183 Si\n0.370200 0.870200 0.500000 O\n0.916060 0.823205 0.944034 O\n0.323205 0.583940 0.444034 O\n0.870200 0.629800 0.500000 O\n0.261201 0.500000 0.750000 O\n0.676795 0.416060 0.444034 O\n0.738799 0.500000 0.750000 O\n0.916060 0.176795 0.555966 O\n0.370200 0.129800 0.000000 O\n0.083940 0.176795 0.944034 O\n0.583940 0.323205 0.944034 O\n0.416060 0.676795 0.944034 O\n0.870200 0.370200 0.000000 O\n0.583940 0.676795 0.555966 O\n0.676795 0.583940 0.055966 O\n0.416060 0.323205 0.555966 O\n0.500000 0.738799 0.250000 O\n0.629800 0.129800 0.500000 O\n0.323205 0.416060 0.055966 O\n0.083940 0.823205 0.555966 O\n0.823205 0.916060 0.444034 O\n0.000000 0.238799 0.250000 O\n0.176795 0.083940 0.444034 O\n0.000000 0.761201 0.250000 O\n0.500000 0.261201 0.250000 O\n0.176795 0.916060 0.055966 O\n0.238799 0.000000 0.750000 O\n0.823205 0.083940 0.055966 O\n0.761201 0.000000 0.750000 O\n0.129800 0.629800 0.000000 O\n0.629800 0.870200 0.000000 O\n0.129800 0.370200 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:43:03.147109Z",
"structure_string": "Ho16 Cd4 Ir4\n1.0\n0.000000 6.784308 6.784308\n6.784308 0.000000 6.784308\n6.784308 6.784308 0.000000\nHo Cd Ir\n16 4 4\ndirect\n0.599129 0.599129 0.599129 Ho\n0.599129 0.599129 0.202614 Ho\n0.599129 0.202614 0.599129 Ho\n0.202614 0.599129 0.599129 Ho\n0.060864 0.439136 0.439136 Ho\n0.439136 0.060864 0.060864 Ho\n0.439136 0.060864 0.439136 Ho\n0.060864 0.439136 0.060864 Ho\n0.439136 0.439136 0.060864 Ho\n0.060864 0.060864 0.439136 Ho\n0.187261 0.812739 0.812739 Ho\n0.812739 0.187261 0.187261 Ho\n0.812739 0.187261 0.812739 Ho\n0.187261 0.812739 0.187261 Ho\n0.812739 0.812739 0.187261 Ho\n0.187261 0.187261 0.812739 Ho\n0.831173 0.831173 0.831173 Cd\n0.831173 0.831173 0.506480 Cd\n0.831173 0.506480 0.831173 Cd\n0.506480 0.831173 0.831173 Cd\n0.391909 0.391909 0.391909 Ir\n0.391909 0.391909 0.824274 Ir\n0.391909 0.824274 0.391909 Ir\n0.824274 0.391909 0.391909 Ir\n",
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