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{
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"results": [
{
"id": "mp-1218334",
"created_at": "2022-09-04T14:42:14.479733Z",
"structure_string": "Sr5 Ca3 Si4\n1.0\n0.000000 -4.990735 0.000000\n-8.087558 0.000000 0.032620\n0.037422 0.000000 -9.241228\nSr Ca Si\n5 3 4\ndirect\n0.750000 0.476785 0.823293 Sr\n0.750000 0.978574 0.682837 Sr\n0.250000 0.524207 0.173675 Sr\n0.250000 0.017069 0.320604 Sr\n0.750000 0.348151 0.423924 Sr\n0.750000 0.853886 0.072369 Ca\n0.250000 0.650173 0.575710 Ca\n0.250000 0.146646 0.926565 Ca\n0.750000 0.230822 0.096639 Si\n0.750000 0.742575 0.394344 Si\n0.250000 0.766398 0.895903 Si\n0.250000 0.264714 0.614135 Si\n",
"nsites": 12,
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"elements": [
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"density": 2.985776892434491,
"density_atomic": 0.032171901896730436,
"volume": 372.9962884544148,
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"formula_full": "Sr5 Ca3 Si4",
"formula_reduced": "Sr5Ca3Si4",
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"spacegroup": 6
},
{
"id": "mp-1075976",
"created_at": "2022-09-04T14:42:05.060822Z",
"structure_string": "Sr5 Ca3 Ti1 Mn7 O24\n1.0\n5.459860 5.460837 0.000000\n-5.459860 5.460837 0.000000\n0.000000 0.001501 7.718672\nSr Ca Ti Mn O\n5 3 1 7 24\ndirect\n0.248653 0.751366 0.751516 Sr\n0.751397 0.751397 0.751530 Sr\n0.248652 0.248652 0.751359 Sr\n0.751366 0.248653 0.751516 Sr\n0.248468 0.248468 0.248563 Sr\n0.248013 0.751788 0.248120 Ca\n0.752023 0.752023 0.248166 Ca\n0.751788 0.248013 0.248120 Ca\n0.501043 0.501043 0.496963 Ti\n0.999587 0.500491 0.001361 Mn\n0.500584 0.500584 0.001038 Mn\n0.999685 0.500568 0.498257 Mn\n0.999529 0.999529 0.001491 Mn\n0.500491 0.999587 0.001361 Mn\n0.999569 0.999569 0.498479 Mn\n0.500568 0.999685 0.498257 Mn\n0.999734 0.749960 0.005347 O\n0.500199 0.749713 0.005401 O\n0.999723 0.749708 0.494601 O\n0.500387 0.753153 0.496017 O\n0.997417 0.250055 0.003101 O\n0.502618 0.250232 0.003112 O\n0.997405 0.250247 0.496992 O\n0.501842 0.246912 0.497382 O\n0.999740 0.500180 0.749808 O\n0.500383 0.500383 0.753069 O\n0.997446 0.502591 0.250302 O\n0.501741 0.501741 0.246789 O\n0.999738 0.999738 0.749927 O\n0.500180 0.999740 0.749808 O\n0.997460 0.997460 0.249994 O\n0.502591 0.997446 0.250302 O\n0.250232 0.502618 0.003112 O\n0.749713 0.500199 0.005401 O\n0.246912 0.501842 0.497382 O\n0.753153 0.500387 0.496017 O\n0.250055 0.997417 0.003101 O\n0.749960 0.999734 0.005347 O\n0.250247 0.997405 0.496992 O\n0.749708 0.999723 0.494601 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.959757518542873,
"density_atomic": 0.08690538524140641,
"volume": 460.2706712465253,
"volume_molar": 6.92953692486565,
"formula_full": "Sr5 Ca3 Ti1 Mn7 O24",
"formula_reduced": "Sr5Ca3TiMn7O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -308.45513208,
"energy_per_atom": -7.711378302,
"energy_above_hull": null,
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"energy_uncorrected": -280.29113208,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.020000Z",
"spacegroup": 8
},
{
"id": "mp-1075962",
"created_at": "2022-09-04T14:41:11.725641Z",
"structure_string": "Sr5 Ca3 Ti3 Mn5 O24\n1.0\n7.735315 0.000000 0.000000\n-0.001379 7.775398 0.000000\n-0.000896 -0.001257 7.778909\nSr Ca Ti Mn O\n5 3 3 5 24\ndirect\n0.753929 0.751400 0.751318 Sr\n0.245959 0.751385 0.751304 Sr\n0.753973 0.751283 0.248709 Sr\n0.246005 0.751367 0.248749 Sr\n0.754314 0.248643 0.248595 Sr\n0.755483 0.248335 0.751598 Ca\n0.244389 0.248372 0.751712 Ca\n0.244903 0.248312 0.248304 Ca\n0.499011 0.496943 0.999299 Ti\n0.499020 0.002080 0.500974 Ti\n0.498964 0.497964 0.500669 Ti\n0.000506 0.001507 0.999436 Mn\n0.499367 0.001327 0.999548 Mn\n0.000339 0.498213 0.999474 Mn\n0.000381 0.001706 0.500572 Mn\n0.000322 0.498355 0.500571 Mn\n0.000281 0.005644 0.749923 O\n0.499556 0.004242 0.753158 O\n0.000211 0.494384 0.750207 O\n0.499518 0.496349 0.750497 O\n0.002746 0.003222 0.250024 O\n0.498069 0.002799 0.246898 O\n0.002787 0.496799 0.249809 O\n0.498416 0.497414 0.249481 O\n0.000278 0.750010 0.999778 O\n0.499568 0.753063 0.999586 O\n0.002643 0.250106 0.997319 O\n0.498174 0.246762 0.998149 O\n0.000155 0.750189 0.500230 O\n0.499565 0.750563 0.500470 O\n0.002751 0.249822 0.502678 O\n0.498512 0.249510 0.501544 O\n0.749610 0.003058 0.997247 O\n0.250466 0.005608 0.999852 O\n0.752945 0.497299 0.998077 O\n0.247003 0.495912 0.999588 O\n0.752930 0.002726 0.501904 O\n0.247028 0.004151 0.500430 O\n0.753265 0.497293 0.501905 O\n0.246656 0.495883 0.500410 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ca",
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"Mn",
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],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.829072169782837,
"density_atomic": 0.0854949904038306,
"volume": 467.86367026959516,
"volume_molar": 7.043852197134323,
"formula_full": "Sr5 Ca3 Ti3 Mn5 O24",
"formula_reduced": "Sr5Ca3Ti3Mn5O24",
"formula_anonymous": "A3B3C5D5E24",
"energy": -317.00471799,
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"energy_uncorrected": -292.17671799,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.635000Z",
"spacegroup": 1
},
{
"id": "mp-1077659",
"created_at": "2022-09-04T14:46:33.980588Z",
"structure_string": "Sr5 Ca3 Ti5 Mn3 O24\n1.0\n7.766266 0.000000 0.000000\n0.001614 7.800707 0.000000\n0.001481 0.000647 7.806253\nSr Ca Ti Mn O\n5 3 5 3 24\ndirect\n0.754833 0.248224 0.751567 Sr\n0.754789 0.248226 0.248359 Sr\n0.245213 0.248428 0.751675 Sr\n0.245352 0.248134 0.248313 Sr\n0.245012 0.751712 0.751935 Sr\n0.757514 0.752869 0.753240 Ca\n0.758447 0.752806 0.246591 Ca\n0.241774 0.752997 0.247050 Ca\n0.999155 0.504295 0.498518 Ti\n0.501525 0.997532 0.000812 Ti\n0.501396 0.997365 0.499176 Ti\n0.501469 0.502475 0.000876 Ti\n0.500808 0.502667 0.499085 Ti\n0.999823 0.998421 0.000461 Mn\n0.999664 0.998992 0.499354 Mn\n0.999613 0.502087 0.000345 Mn\n0.753071 0.994538 0.000832 O\n0.753157 0.994769 0.499080 O\n0.753145 0.505200 0.000872 O\n0.750963 0.504134 0.499065 O\n0.246730 0.995956 0.002465 O\n0.246716 0.996093 0.497717 O\n0.246601 0.504032 0.002358 O\n0.248811 0.503437 0.498231 O\n0.000005 0.250478 0.000378 O\n0.999340 0.246982 0.499100 O\n0.995382 0.749429 0.004241 O\n0.997639 0.752698 0.497829 O\n0.500728 0.249628 0.000830 O\n0.500756 0.249611 0.499173 O\n0.501666 0.750243 0.001807 O\n0.501615 0.750044 0.498315 O\n0.995296 0.994702 0.749576 O\n0.999953 0.991255 0.250505 O\n0.997276 0.504413 0.752970 O\n0.999202 0.505668 0.247180 O\n0.501978 0.996158 0.750357 O\n0.500864 0.995200 0.249671 O\n0.501872 0.503633 0.750276 O\n0.500845 0.504470 0.249816 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.727771967371954,
"density_atomic": 0.0845806739910232,
"volume": 472.9212728222681,
"volume_molar": 7.119996183335153,
"formula_full": "Sr5 Ca3 Ti5 Mn3 O24",
"formula_reduced": "Sr5Ca3Ti5Mn3O24",
"formula_anonymous": "A3B3C5D5E24",
"energy": -325.42074832000003,
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"updated_at": "2021-11-28T01:37:32Z",
"spacegroup": 1
},
{
"id": "mp-1218624",
"created_at": "2022-09-04T14:45:36.997716Z",
"structure_string": "Sr5 Ca5 P6 Cl2 O24\n1.0\n7.032901 0.000000 0.000000\n0.000000 9.869618 0.000000\n0.000000 4.930582 8.564264\nSr Ca P Cl O\n5 5 6 2 24\ndirect\n0.500000 0.747380 0.252227 Sr\n0.500000 0.001620 0.746694 Sr\n0.000000 0.747653 0.998649 Sr\n0.000000 0.253452 0.748657 Sr\n0.000000 0.998361 0.253156 Sr\n0.748529 0.332882 0.333125 Ca\n0.248611 0.666827 0.666621 Ca\n0.751389 0.666827 0.666621 Ca\n0.251471 0.332882 0.333125 Ca\n0.500000 0.266770 0.989888 Ca\n0.500000 0.412860 0.622986 P\n0.500000 0.965541 0.413373 P\n0.500000 0.618747 0.967029 P\n0.000000 0.586165 0.379205 P\n0.000000 0.034473 0.586161 P\n0.000000 0.378063 0.033132 P\n0.253292 0.002743 0.000152 Cl\n0.746708 0.002743 0.000152 Cl\n0.500000 0.354633 0.502400 O\n0.500000 0.144380 0.355170 O\n0.500000 0.500545 0.145990 O\n0.000000 0.644325 0.499828 O\n0.000000 0.855623 0.644486 O\n0.000000 0.500244 0.854717 O\n0.676458 0.354739 0.731622 O\n0.678158 0.915336 0.356914 O\n0.677794 0.725907 0.915513 O\n0.177645 0.644166 0.272067 O\n0.177747 0.083655 0.644133 O\n0.180663 0.273000 0.079716 O\n0.822355 0.644166 0.272067 O\n0.822253 0.083655 0.644133 O\n0.819337 0.273000 0.079716 O\n0.323542 0.354739 0.731622 O\n0.321842 0.915336 0.356914 O\n0.322206 0.725907 0.915513 O\n0.500000 0.595131 0.539642 O\n0.500000 0.865785 0.595902 O\n0.500000 0.532079 0.870732 O\n0.000000 0.403898 0.461807 O\n0.000000 0.134166 0.404047 O\n0.000000 0.459595 0.134398 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
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"Ca",
"P",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O-P-Sr",
"density": 3.573311364065044,
"density_atomic": 0.07065198959420849,
"volume": 594.463089308993,
"volume_molar": 8.523667620102874,
"formula_full": "Sr5 Ca5 P6 Cl2 O24",
"formula_reduced": "Sr5Ca5P6(ClO12)2",
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"energy": -312.68197349,
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"updated_at": "2021-11-28T01:37:09.634000Z",
"spacegroup": 6
},
{
"id": "mp-1218628",
"created_at": "2022-09-04T14:43:03.135249Z",
"structure_string": "Sr5 Cd5 P6 O24 F2\n1.0\n7.075983 0.000000 0.000000\n0.000000 9.655110 0.000000\n0.000000 4.826786 8.419646\nSr Cd P O F\n5 5 6 24 2\ndirect\n0.500000 0.749563 0.239701 Sr\n0.500000 0.010643 0.750031 Sr\n0.500000 0.244377 0.009357 Sr\n0.000000 0.245230 0.760181 Sr\n0.000000 0.989111 0.247612 Sr\n0.000000 0.738519 0.010883 Cd\n0.749448 0.331044 0.335555 Cd\n0.248638 0.668240 0.667396 Cd\n0.751362 0.668240 0.667396 Cd\n0.250552 0.331044 0.335555 Cd\n0.500000 0.973303 0.400763 P\n0.500000 0.628607 0.976188 P\n0.500000 0.401422 0.626189 P\n0.000000 0.026739 0.599205 P\n0.000000 0.377217 0.023363 P\n0.000000 0.599769 0.371796 P\n0.500000 0.868597 0.586844 O\n0.500000 0.549606 0.868446 O\n0.500000 0.588384 0.545328 O\n0.000000 0.130579 0.412003 O\n0.000000 0.463688 0.124561 O\n0.000000 0.412819 0.453293 O\n0.500000 0.156210 0.347269 O\n0.500000 0.497033 0.156647 O\n0.500000 0.348395 0.497041 O\n0.000000 0.843581 0.653894 O\n0.000000 0.500801 0.840721 O\n0.000000 0.655258 0.498904 O\n0.675343 0.931915 0.334316 O\n0.677509 0.736957 0.936602 O\n0.675230 0.334667 0.734006 O\n0.176179 0.072228 0.661155 O\n0.174603 0.267561 0.068888 O\n0.174750 0.666173 0.262977 O\n0.823821 0.072228 0.661155 O\n0.825397 0.267561 0.068888 O\n0.825250 0.666173 0.262977 O\n0.324657 0.931915 0.334316 O\n0.322491 0.736957 0.936602 O\n0.324770 0.334667 0.734006 O\n0.500000 0.002448 0.000516 F\n0.000000 0.980530 0.997472 F\n",
"nsites": 42,
"nelements": 5,
"elements": [
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"Cd",
"P",
"O",
"F"
],
"chemical_system": "Cd-F-O-P-Sr",
"density": 4.6418584760936445,
"density_atomic": 0.07301489270267163,
"volume": 575.2251142931997,
"volume_molar": 8.24782525466842,
"formula_full": "Sr5 Cd5 P6 O24 F2",
"formula_reduced": "Sr5Cd5P6(O12F)2",
"formula_anonymous": "A2B5C5D6E24",
"energy": -287.08309629,
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"updated_at": "2021-11-28T01:36:09.330000Z",
"spacegroup": 6
},
{
"id": "mp-1218731",
"created_at": "2022-09-04T14:41:36.382798Z",
"structure_string": "Sr5 Ce1 Nd3 Cu4 Pb1 O18\n1.0\n2.739493 -15.175804 0.000000\n2.739493 15.175804 0.000000\n0.000000 0.000000 5.476209\nSr Ce Nd Cu Pb O\n5 1 3 4 1 18\ndirect\n0.912171 0.087829 0.500000 Sr\n0.412180 0.587820 0.000000 Sr\n0.587968 0.412032 0.000000 Sr\n0.087260 0.912740 0.500000 Sr\n0.000032 0.999968 0.000000 Sr\n0.709138 0.290862 0.000000 Ce\n0.293143 0.706857 0.000000 Nd\n0.793135 0.206865 0.500000 Nd\n0.206119 0.793881 0.500000 Nd\n0.857794 0.142206 0.000000 Cu\n0.354096 0.645904 0.500000 Cu\n0.646576 0.353424 0.500000 Cu\n0.142885 0.857115 0.000000 Cu\n0.499987 0.500013 0.500000 Pb\n0.923329 0.076671 0.000000 O\n0.429936 0.570064 0.500000 O\n0.570142 0.429858 0.500000 O\n0.076711 0.923289 0.000000 O\n0.102717 0.403865 0.746657 O\n0.596135 0.897283 0.253343 O\n0.596135 0.897283 0.746657 O\n0.102717 0.403865 0.253343 O\n0.407212 0.104641 0.749360 O\n0.895359 0.592788 0.250640 O\n0.895359 0.592788 0.749360 O\n0.407212 0.104641 0.250640 O\n0.993179 0.496013 0.755542 O\n0.503987 0.006821 0.244458 O\n0.503987 0.006821 0.755542 O\n0.993179 0.496013 0.244458 O\n0.500020 0.499980 0.000000 O\n0.000200 0.999800 0.500000 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
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"Ce",
"Nd",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ce-Cu-Nd-O-Pb-Sr",
"density": 6.419594883608028,
"density_atomic": 0.07027778484148443,
"volume": 455.33592261306796,
"volume_molar": 8.569053184563632,
"formula_full": "Sr5 Ce1 Nd3 Cu4 Pb1 O18",
"formula_reduced": "Sr5CeNd3Cu4PbO18",
"formula_anonymous": "ABC3D4E5F18",
"energy": -221.30675216,
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"updated_at": "2021-11-28T01:35:26.935000Z",
"spacegroup": 38
},
{
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