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{
"id": "mp-1204712",
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"structure_string": "Cr2 C12 N24 Cl6 O18\n1.0\n6.660924 -9.654651 0.000000\n6.660924 9.654651 0.000000\n-7.332971 0.000000 9.154656\nCr C N Cl O\n2 12 24 6 18\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.029446 0.837857 0.765273 C\n0.765273 0.029446 0.837857 C\n0.837857 0.765273 0.029446 C\n0.970554 0.162143 0.234727 C\n0.234727 0.970554 0.162143 C\n0.162143 0.234727 0.970554 C\n0.519171 0.329198 0.264359 C\n0.264359 0.519171 0.329198 C\n0.329198 0.264359 0.519171 C\n0.480829 0.670802 0.735641 C\n0.735641 0.480829 0.670802 C\n0.670802 0.735641 0.480829 C\n0.063549 0.774266 0.674445 N\n0.674445 0.063549 0.774266 N\n0.774266 0.674445 0.063549 N\n0.936451 0.225734 0.325555 N\n0.325555 0.936451 0.225734 N\n0.225734 0.325555 0.936451 N\n0.050449 0.894540 0.687446 N\n0.687446 0.050449 0.894540 N\n0.894540 0.687446 0.050449 N\n0.949551 0.105460 0.312554 N\n0.312554 0.949551 0.105460 N\n0.105460 0.312554 0.949551 N\n0.543535 0.260627 0.165718 N\n0.165718 0.543535 0.260627 N\n0.260627 0.165718 0.543535 N\n0.456465 0.739373 0.834282 N\n0.834282 0.456465 0.739373 N\n0.739373 0.834282 0.456465 N\n0.531678 0.381670 0.181311 N\n0.181311 0.531678 0.381670 N\n0.381670 0.181311 0.531678 N\n0.468322 0.618330 0.818689 N\n0.818689 0.468322 0.618330 N\n0.618330 0.818689 0.468322 N\n0.831588 0.165212 0.557480 Cl\n0.557480 0.831588 0.165212 Cl\n0.165212 0.557480 0.831588 Cl\n0.168412 0.834788 0.442520 Cl\n0.442520 0.168412 0.834788 Cl\n0.834788 0.442520 0.168412 Cl\n0.998298 0.837897 0.856703 O\n0.856703 0.998298 0.837897 O\n0.837897 0.856703 0.998298 O\n0.001702 0.162103 0.143297 O\n0.143297 0.001702 0.162103 O\n0.162103 0.143297 0.001702 O\n0.496742 0.333646 0.361629 O\n0.361629 0.496742 0.333646 O\n0.333646 0.361629 0.496742 O\n0.503258 0.666354 0.638371 O\n0.638371 0.503258 0.666354 O\n0.666354 0.638371 0.503258 O\n0.914160 0.581049 0.325342 O\n0.325342 0.914160 0.581049 O\n0.581049 0.325342 0.914160 O\n0.085840 0.418951 0.674658 O\n0.674658 0.085840 0.418951 O\n0.418951 0.674658 0.085840 O\n",
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"formula_full": "Cr2 C12 N24 Cl6 O18",
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"spacegroup": 148
},
{
"id": "mp-985806",
"created_at": "2022-09-04T14:40:04.742195Z",
"structure_string": "Al2 Cu1\n1.0\n0.000000 2.884555 2.884555\n2.884555 0.000000 2.884555\n2.884555 2.884555 0.000000\nAl Cu\n2 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Cu\n",
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"volume": 48.002788666886524,
"volume_molar": 9.635985007484113,
"formula_full": "Al2 Cu1",
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},
{
"id": "mp-1364379",
"created_at": "2022-09-04T14:40:04.748288Z",
"structure_string": "Si12 Ni12 O48\n1.0\n-5.788234 5.788234 5.788234\n5.788234 -5.788234 5.788234\n5.788234 5.788234 -5.788234\nSi Ni O\n12 12 48\ndirect\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.875000 0.625000 0.250000 Ni\n0.625000 0.250000 0.875000 Ni\n0.875000 0.750000 0.625000 Ni\n0.750000 0.625000 0.875000 Ni\n0.250000 0.875000 0.625000 Ni\n0.625000 0.875000 0.750000 Ni\n0.125000 0.375000 0.750000 Ni\n0.375000 0.750000 0.125000 Ni\n0.125000 0.250000 0.375000 Ni\n0.250000 0.375000 0.125000 Ni\n0.750000 0.125000 0.375000 Ni\n0.375000 0.125000 0.250000 Ni\n0.467068 0.368730 0.270813 O\n0.303745 0.901662 0.032932 O\n0.598338 0.902083 0.131270 O\n0.597917 0.196255 0.229187 O\n0.131270 0.032932 0.229187 O\n0.196255 0.229187 0.597917 O\n0.196255 0.467068 0.598338 O\n0.229187 0.597917 0.196255 O\n0.368730 0.597917 0.901662 O\n0.902083 0.270813 0.303745 O\n0.270813 0.303745 0.902083 O\n0.229187 0.131270 0.032932 O\n0.467068 0.598338 0.196255 O\n0.901662 0.368730 0.597917 O\n0.032932 0.229187 0.131270 O\n0.598338 0.196255 0.467068 O\n0.597917 0.901662 0.368730 O\n0.032932 0.303745 0.901662 O\n0.902083 0.131270 0.598338 O\n0.631270 0.402083 0.098338 O\n0.368730 0.270813 0.467068 O\n0.270813 0.467068 0.368730 O\n0.901662 0.032932 0.303745 O\n0.303745 0.902083 0.270813 O\n0.532932 0.631270 0.729187 O\n0.696255 0.098338 0.967068 O\n0.401662 0.097917 0.868730 O\n0.402083 0.803745 0.770813 O\n0.868730 0.967068 0.770813 O\n0.803745 0.770813 0.402083 O\n0.803745 0.532932 0.401662 O\n0.770813 0.402083 0.803745 O\n0.696255 0.097917 0.729187 O\n0.098338 0.967068 0.696255 O\n0.729187 0.532932 0.631270 O\n0.631270 0.729187 0.532932 O\n0.868730 0.401662 0.097917 O\n0.097917 0.868730 0.401662 O\n0.967068 0.696255 0.098338 O\n0.402083 0.098338 0.631270 O\n0.401662 0.803745 0.532932 O\n0.967068 0.770813 0.868730 O\n0.098338 0.631270 0.402083 O\n0.532932 0.401662 0.803745 O\n0.770813 0.868730 0.967068 O\n0.729187 0.696255 0.097917 O\n0.097917 0.729187 0.696255 O\n0.131270 0.598338 0.902083 O\n",
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"elements": [
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"density": 3.873162961125677,
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"volume": 775.7079299419361,
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"formula_full": "Si12 Ni12 O48",
"formula_reduced": "SiNiO4",
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"updated_at": "2021-11-28T01:34:49.988000Z",
"spacegroup": 230
},
{
"id": "mp-1367446",
"created_at": "2022-09-04T14:40:04.749995Z",
"structure_string": "Ba2 Ca2 Tl2 Sn3 O10\n1.0\n4.036265 0.000000 0.000000\n-0.002264 4.056160 0.000000\n-1.867227 -1.956285 20.596626\nBa Ca Tl Sn O\n2 2 2 3 10\ndirect\n0.934158 0.845849 0.675975 Ba\n0.242209 0.151744 0.317959 Ba\n0.126755 0.044454 0.098984 Ca\n0.026355 0.962325 0.913561 Ca\n0.272875 0.278264 0.548295 Tl\n0.763225 0.725986 0.450352 Tl\n0.670793 0.587535 0.188096 Sn\n0.474258 0.413995 0.811155 Sn\n0.582742 0.510745 0.023134 Sn\n0.656629 0.075005 0.162121 O\n0.723236 0.633732 0.284329 O\n0.157550 0.574387 0.160997 O\n0.223717 0.218990 0.431592 O\n0.063487 0.494294 0.987211 O\n0.987877 0.428394 0.841879 O\n0.436034 0.367150 0.714740 O\n0.486230 0.928691 0.841506 O\n0.613889 0.790865 0.568781 O\n0.556891 0.994593 0.988369 O\n",
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"formula_full": "Ba2 Ca2 Tl2 Sn3 O10",
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{
"id": "mp-1093685",
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"structure_string": "Hf1 Ta1 Fe2\n1.0\n-4.475420 5.638526 7.928334\n4.475420 -5.638526 7.928334\n4.475420 5.638526 -7.928334\nHf Ta Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Ta\n0.000000 0.255598 0.255598 Fe\n0.000000 0.744402 0.744402 Fe\n",
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"formula_full": "Hf1 Ta1 Fe2",
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{
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"structure_string": "Mg2 Ti4 O8\n1.0\n-2.945184 3.055960 4.322728\n2.945184 -3.055960 4.322728\n2.945184 3.055960 -4.322728\nMg Ti O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.129052 0.879052 0.250000 Ti\n0.870948 0.120948 0.750000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.739547 0.248352 0.008805 O\n0.750148 0.252601 0.497547 O\n0.739547 0.730743 0.491195 O\n0.255054 0.252601 0.002453 O\n0.744946 0.747399 0.997547 O\n0.249852 0.747399 0.502453 O\n0.260453 0.269257 0.508805 O\n0.260453 0.751648 0.991195 O\n",
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"formula_full": "Mg2 Ti4 O8",
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{
"id": "mp-849639",
"created_at": "2022-09-04T14:40:04.765291Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n1.457539 -5.333263 -0.060140\n-3.051077 -1.402980 -6.893595\n8.890508 -0.016856 0.044480\nLi V O F\n3 6 3 15\ndirect\n0.425491 0.724422 0.005351 Li\n0.902935 0.463725 0.348001 Li\n0.437110 0.209420 0.983407 Li\n0.006206 0.002292 0.009132 V\n0.355455 0.666986 0.342704 V\n0.324896 0.148766 0.325402 V\n0.665492 0.825851 0.655096 V\n0.644927 0.330758 0.673771 V\n0.018786 0.494630 0.985545 V\n0.228541 0.020017 0.136461 O\n0.570659 0.681794 0.469521 O\n0.370228 0.382738 0.873559 O\n0.104744 0.656851 0.202704 F\n0.630203 0.627154 0.116982 F\n0.283157 0.954557 0.417377 F\n0.950957 0.305219 0.097227 F\n0.367118 0.368889 0.240060 F\n0.033874 0.681997 0.525555 F\n0.695939 0.034606 0.204326 F\n0.428702 0.321674 0.526580 F\n0.305452 0.983544 0.809208 F\n0.948368 0.300858 0.461580 F\n0.617442 0.632081 0.762143 F\n0.747545 0.003008 0.878762 F\n0.715075 0.041357 0.587197 F\n0.057940 0.711716 0.915354 F\n0.904592 0.333883 0.790291 F\n",
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{
"id": "mp-1214939",
"created_at": "2022-09-04T14:40:04.744885Z",
"structure_string": "Al4 Fe6 O18\n1.0\n4.784063 2.699238 0.000000\n-4.784063 2.699238 0.000000\n0.000000 0.587729 15.066403\nAl Fe O\n4 6 18\ndirect\n0.666683 0.994356 0.191627 Al\n0.333317 0.005644 0.808373 Al\n0.005644 0.333317 0.808373 Al\n0.994356 0.666683 0.191627 Al\n0.661050 0.338950 0.000000 Fe\n0.338950 0.661050 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.666663 0.333337 0.500000 Fe\n0.333337 0.666663 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.673290 0.673290 0.559080 O\n0.326710 0.326710 0.440920 O\n0.660122 0.993361 0.441042 O\n0.339878 0.006639 0.558958 O\n0.006639 0.339878 0.558958 O\n0.993361 0.660122 0.441042 O\n0.829670 0.829670 0.233969 O\n0.170330 0.170330 0.766031 O\n0.326363 0.824687 0.232508 O\n0.673637 0.175313 0.767492 O\n0.175313 0.673637 0.767492 O\n0.824687 0.326363 0.232508 O\n0.662199 0.997849 0.068976 O\n0.337801 0.002151 0.931024 O\n0.002151 0.337801 0.931024 O\n0.997849 0.662199 0.068976 O\n0.312903 0.312903 0.060103 O\n0.687097 0.687097 0.939897 O\n",
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"formula_full": "Al4 Fe6 O18",
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"spacegroup": 12
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{
"id": "mp-1045435",
"created_at": "2022-09-04T14:40:04.746993Z",
"structure_string": "Li2 Mn4 S8\n1.0\n-3.448232 3.452170 4.860492\n3.448232 -3.452170 4.860492\n3.448232 3.452170 -4.860492\nLi Mn S\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.759439 0.277137 0.017699 S\n0.222477 0.741672 0.480805 S\n0.759439 0.741740 0.482301 S\n0.239132 0.258328 0.980805 S\n0.240561 0.258260 0.517699 S\n0.777523 0.258328 0.519195 S\n0.760868 0.741672 0.019195 S\n0.240561 0.722863 0.982301 S\n",
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{
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