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{
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{
"id": "mp-19054",
"created_at": "2022-09-04T14:47:21.226302Z",
"structure_string": "Ba2 Mn2 C2 O6 F4\n1.0\n4.978432 0.000000 0.000000\n-2.489215 4.311448 0.000000\n0.000000 0.000000 10.150157\nBa Mn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n0.873220 0.625922 0.250000 O\n0.247298 0.873220 0.750000 O\n0.752702 0.126780 0.250000 O\n0.126780 0.374078 0.750000 O\n0.374078 0.247298 0.250000 O\n0.625922 0.752702 0.750000 O\n0.333333 0.666667 0.454903 F\n0.666667 0.333333 0.954903 F\n0.333333 0.666667 0.045097 F\n0.666667 0.333333 0.545097 F\n",
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"formula_full": "Ba2 Mn2 C2 O6 F4",
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"spacegroup": 176
},
{
"id": "mp-1047495",
"created_at": "2022-09-04T14:47:21.204475Z",
"structure_string": "Ca6 Mn6 As8 O32\n1.0\n5.249236 0.000000 0.000000\n0.000000 9.281261 0.000000\n0.000000 8.017732 15.738056\nCa Mn As O\n6 6 8 32\ndirect\n0.539663 0.314508 0.230120 Ca\n0.039663 0.685492 0.269880 Ca\n0.460337 0.685492 0.769880 Ca\n0.960337 0.314508 0.730120 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.484095 0.192167 0.622412 Mn\n0.515905 0.807833 0.377588 Mn\n0.984095 0.807833 0.877588 Mn\n0.015905 0.192167 0.122412 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.006065 0.038326 0.342943 As\n0.492276 0.436730 0.400920 As\n0.992276 0.563270 0.099080 As\n0.007724 0.436730 0.900920 As\n0.993935 0.961674 0.657057 As\n0.507724 0.563270 0.599080 As\n0.493935 0.038326 0.842943 As\n0.506065 0.961674 0.157057 As\n0.441069 0.814696 0.259142 O\n0.946464 0.743689 0.010298 O\n0.384663 0.436498 0.310276 O\n0.415990 0.149495 0.147861 O\n0.615337 0.563502 0.689724 O\n0.058931 0.814696 0.759142 O\n0.884663 0.563502 0.189724 O\n0.698840 0.506154 0.893752 O\n0.661912 0.092347 0.907717 O\n0.558931 0.185304 0.740858 O\n0.084010 0.149495 0.647861 O\n0.301160 0.493846 0.106248 O\n0.306260 0.579321 0.415367 O\n0.338088 0.907653 0.092283 O\n0.665763 0.966509 0.640939 O\n0.165763 0.033491 0.859061 O\n0.806260 0.420679 0.084633 O\n0.115337 0.436498 0.810276 O\n0.161912 0.907653 0.592283 O\n0.198840 0.493846 0.606248 O\n0.834237 0.966509 0.140939 O\n0.334237 0.033491 0.359061 O\n0.053536 0.256311 0.989702 O\n0.446464 0.256311 0.489702 O\n0.693740 0.420679 0.584633 O\n0.941069 0.185304 0.240858 O\n0.584010 0.850505 0.852139 O\n0.838088 0.092347 0.407717 O\n0.553536 0.743689 0.510298 O\n0.801160 0.506154 0.393752 O\n0.193740 0.579321 0.915367 O\n0.915990 0.850505 0.352139 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Mn",
"As",
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],
"chemical_system": "As-Ca-Mn-O",
"density": 3.6414877288784795,
"density_atomic": 0.06781865508177533,
"volume": 766.7506814651324,
"volume_molar": 8.879770253094135,
"formula_full": "Ca6 Mn6 As8 O32",
"formula_reduced": "Ca3Mn3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -383.55454958,
"energy_per_atom": -7.376049030384616,
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"updated_at": "2021-11-28T01:38:04.090000Z",
"spacegroup": 14
},
{
"id": "mp-764847",
"created_at": "2022-09-04T14:47:21.208668Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.312372 0.000000 0.000000\n0.073826 9.036071 0.000000\n0.195618 0.096214 10.134027\nLi Fe B O\n3 8 8 24\ndirect\n0.350458 0.993423 0.093201 Li\n0.151607 0.486343 0.845178 Li\n0.656325 0.009328 0.353838 Li\n0.851131 0.832089 0.118786 Fe\n0.160126 0.828822 0.372738 Fe\n0.658774 0.669946 0.876352 Fe\n0.349490 0.668011 0.622118 Fe\n0.664745 0.338475 0.360476 Fe\n0.838357 0.171420 0.627448 Fe\n0.328372 0.344518 0.121454 Fe\n0.164163 0.151179 0.869983 Fe\n0.833799 0.835492 0.620401 B\n0.673036 0.670874 0.376367 B\n0.172776 0.822003 0.875417 B\n0.333742 0.672843 0.121020 B\n0.655702 0.338732 0.865293 B\n0.340819 0.329025 0.618519 B\n0.835777 0.163706 0.129821 B\n0.169509 0.165785 0.370955 B\n0.736289 0.972861 0.610659 O\n0.922870 0.808450 0.910342 O\n0.300591 0.947954 0.895335 O\n0.800504 0.800491 0.339780 O\n0.694789 0.716739 0.671433 O\n0.224602 0.803549 0.178053 O\n0.079033 0.804746 0.572846 O\n0.573013 0.691285 0.065766 O\n0.772551 0.535583 0.366040 O\n0.426750 0.692099 0.428270 O\n0.293775 0.692553 0.824555 O\n0.781332 0.472200 0.866449 O\n0.202647 0.548106 0.116022 O\n0.711438 0.294602 0.168284 O\n0.581914 0.307745 0.563544 O\n0.256155 0.469229 0.646386 O\n0.405372 0.328958 0.904440 O\n0.912627 0.177107 0.407809 O\n0.789345 0.214493 0.819737 O\n0.305833 0.289506 0.338233 O\n0.194586 0.207849 0.650597 O\n0.704397 0.033487 0.142827 O\n0.085174 0.165726 0.085741 O\n0.281109 0.027047 0.366079 O\n",
"nsites": 43,
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"elements": [
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"Fe",
"B",
"O"
],
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"density": 3.202048975301866,
"density_atomic": 0.08839308366071459,
"volume": 486.46339984076053,
"volume_molar": 6.812909461463306,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.28489882,
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"updated_at": "2021-11-28T01:38:05.262000Z",
"spacegroup": 1
},
{
"id": "mp-1024040",
"created_at": "2022-09-04T14:47:21.209317Z",
"structure_string": "Ba1 Mg3 O4\n1.0\n4.841308 0.000000 -0.000000\n0.000000 4.841308 -0.000000\n0.000000 0.000000 4.841308\nBa Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.013202973278076,
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"volume": 113.47185089838307,
"volume_molar": 8.541793230097442,
"formula_full": "Ba1 Mg3 O4",
"formula_reduced": "BaMg3O4",
"formula_anonymous": "AB3C4",
"energy": -45.15831293,
"energy_per_atom": -5.64478911625,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.531000Z",
"spacegroup": 221
},
{
"id": "mp-1516799",
"created_at": "2022-09-04T14:47:21.213581Z",
"structure_string": "Ca1 Nd1 Ti4 O12\n1.0\n0.000000 -3.847857 -3.875220\n0.000000 -3.847857 3.875220\n-7.762372 0.000000 0.000000\nCa Nd Ti O\n1 1 4 12\ndirect\n0.483221 0.516779 -0.000000 Ca\n0.021540 0.978460 0.500000 Nd\n0.507421 0.007457 0.246203 Ti\n0.507421 0.007457 0.753797 Ti\n0.992543 0.492579 0.753797 Ti\n0.992543 0.492579 0.246203 Ti\n0.274934 0.277408 0.243458 O\n0.722592 0.725066 0.243458 O\n0.722592 0.725066 0.756542 O\n0.274934 0.277408 0.756542 O\n0.226874 0.773126 0.234901 O\n0.787472 0.212528 0.289977 O\n0.787472 0.212528 0.710023 O\n0.226874 0.773126 0.765099 O\n0.526020 0.038146 -0.000000 O\n0.462875 0.986483 0.500000 O\n0.961854 0.473980 -0.000000 O\n0.013517 0.537125 0.500000 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.072771695021713,
"density_atomic": 0.07775579588220116,
"volume": 231.49399727410318,
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"formula_full": "Ca1 Nd1 Ti4 O12",
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"formula_anonymous": "ABC4D12",
"energy": -154.26980803,
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"updated_at": "2021-11-28T01:38:01.052000Z",
"spacegroup": 38
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{
"id": "mp-627398",
"created_at": "2022-09-04T14:47:21.220635Z",
"structure_string": "Be6 Fe8 Si6 S2 O24\n1.0\n5.895891 -5.850736 0.000000\n5.895891 5.850736 0.000000\n0.089965 0.000000 8.305693\nBe Fe Si S O\n6 8 6 2 24\ndirect\n0.751323 0.500387 0.002178 Be\n0.500387 0.002178 0.751323 Be\n0.502178 0.000387 0.251323 Be\n0.000387 0.251323 0.502178 Be\n0.002178 0.751323 0.500387 Be\n0.251323 0.502178 0.000387 Be\n0.670082 0.667317 0.330402 Fe\n0.331086 0.331086 0.331086 Fe\n0.170082 0.830402 0.167317 Fe\n0.831086 0.831086 0.831086 Fe\n0.167317 0.170082 0.830402 Fe\n0.330402 0.670082 0.667317 Fe\n0.830402 0.167317 0.170082 Fe\n0.667317 0.330402 0.670082 Fe\n0.252902 0.997145 0.503447 Si\n0.497145 0.752902 0.003447 Si\n0.503447 0.252902 0.997145 Si\n0.752902 0.003447 0.497145 Si\n0.997145 0.503447 0.252902 Si\n0.003447 0.497145 0.752902 Si\n0.000212 0.000212 0.000212 S\n0.500212 0.500212 0.500212 S\n0.145392 0.414632 0.861963 O\n0.140306 0.587628 0.141479 O\n0.588651 0.864379 0.864656 O\n0.414632 0.861963 0.145392 O\n0.147093 0.856473 0.415802 O\n0.861963 0.145392 0.414632 O\n0.645392 0.361963 0.914632 O\n0.856473 0.415802 0.147093 O\n0.864656 0.588651 0.864379 O\n0.415802 0.147093 0.856473 O\n0.587628 0.141479 0.140306 O\n0.141479 0.140306 0.587628 O\n0.864379 0.864656 0.588651 O\n0.088651 0.364656 0.364379 O\n0.647093 0.915802 0.356473 O\n0.364379 0.088651 0.364656 O\n0.087628 0.640306 0.641479 O\n0.361963 0.914632 0.645392 O\n0.914632 0.645392 0.361963 O\n0.915802 0.356473 0.647093 O\n0.641479 0.087628 0.640306 O\n0.640306 0.641479 0.087628 O\n0.364656 0.364379 0.088651 O\n0.356473 0.647093 0.915802 O\n",
"nsites": 46,
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"volume": 573.0147721533314,
"volume_molar": 7.50168612057976,
"formula_full": "Be6 Fe8 Si6 S2 O24",
"formula_reduced": "Be3Fe4Si3SO12",
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"energy": -365.44822156,
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"spacegroup": 161
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{
"id": "mp-1212707",
"created_at": "2022-09-04T14:47:23.193110Z",
"structure_string": "Ho6 Co30 Si18\n1.0\n0.000000 0.000000 -3.664503\n-7.338787 -12.711153 0.000000\n-7.338787 12.711153 0.000000\nHo Co Si\n6 30 18\ndirect\n0.750000 0.705948 0.099786 Ho\n0.250000 0.294052 0.900214 Ho\n0.750000 0.393838 0.294052 Ho\n0.250000 0.606162 0.705948 Ho\n0.750000 0.900214 0.606162 Ho\n0.250000 0.099786 0.393838 Ho\n0.750000 0.901987 0.028728 Co\n0.250000 0.098013 0.971272 Co\n0.750000 0.126741 0.098013 Co\n0.250000 0.873259 0.901987 Co\n0.750000 0.971272 0.873259 Co\n0.250000 0.028728 0.126741 Co\n0.750000 0.586769 0.852000 Co\n0.250000 0.413231 0.148000 Co\n0.750000 0.265231 0.413231 Co\n0.250000 0.734769 0.586769 Co\n0.750000 0.148000 0.734769 Co\n0.250000 0.852000 0.265231 Co\n0.750000 0.952101 0.218272 Co\n0.250000 0.047899 0.781728 Co\n0.750000 0.266170 0.047899 Co\n0.250000 0.733830 0.952101 Co\n0.750000 0.781728 0.733830 Co\n0.250000 0.218272 0.266170 Co\n0.750000 0.774399 0.347022 Co\n0.250000 0.225601 0.652978 Co\n0.750000 0.572622 0.225601 Co\n0.250000 0.427378 0.774399 Co\n0.750000 0.652978 0.427378 Co\n0.250000 0.347022 0.572622 Co\n0.750000 0.459567 0.534056 Co\n0.250000 0.540433 0.465944 Co\n0.750000 0.074489 0.540433 Co\n0.250000 0.925511 0.459567 Co\n0.750000 0.465944 0.925511 Co\n0.250000 0.534056 0.074489 Co\n0.750000 0.937187 0.369000 Si\n0.250000 0.062813 0.631000 Si\n0.750000 0.431813 0.062813 Si\n0.250000 0.568187 0.937187 Si\n0.750000 0.631000 0.568187 Si\n0.250000 0.369000 0.431813 Si\n0.750000 0.443134 0.681185 Si\n0.250000 0.556866 0.318815 Si\n0.750000 0.238051 0.556866 Si\n0.250000 0.761949 0.443134 Si\n0.750000 0.318815 0.761949 Si\n0.250000 0.681185 0.238051 Si\n0.750000 0.752987 0.870652 Si\n0.250000 0.247013 0.129348 Si\n0.750000 0.117666 0.247013 Si\n0.250000 0.882334 0.752987 Si\n0.750000 0.129348 0.882334 Si\n0.250000 0.870652 0.117666 Si\n",
"nsites": 54,
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"elements": [
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],
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"density": 7.925513430324617,
"density_atomic": 0.07898405990588198,
"volume": 683.6822526513175,
"volume_molar": 7.624501408481698,
"formula_full": "Ho6 Co30 Si18",
"formula_reduced": "HoCo5Si3",
"formula_anonymous": "AB3C5",
"energy": -370.58039432,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:06.900000Z",
"spacegroup": 176
},
{
"id": "mp-1236005",
"created_at": "2022-09-04T14:47:23.202427Z",
"structure_string": "Ba2 Li1 Mn2 P4 O14\n1.0\n5.543379 0.076955 -0.086349\n-0.411972 7.803215 -1.725138\n-0.026624 -0.232902 7.638941\nBa Li Mn P O\n2 1 2 4 14\ndirect\n0.219131 0.785533 0.941923 Ba\n0.793182 0.216607 0.066429 Ba\n0.675101 0.094800 0.542595 Li\n0.203612 0.609433 0.392973 Mn\n0.806326 0.412704 0.627753 Mn\n0.698781 0.725132 0.205938 P\n0.294552 0.275751 0.792614 P\n0.713262 0.793478 0.605478 P\n0.270778 0.199051 0.392417 P\n0.540344 0.252307 0.381550 O\n0.479202 0.685116 0.606597 O\n0.726997 0.967214 0.740282 O\n0.181248 0.039730 0.252720 O\n0.104450 0.353448 0.400269 O\n0.940017 0.685841 0.606737 O\n0.713352 0.852256 0.412688 O\n0.263892 0.146189 0.587580 O\n0.111683 0.418570 0.811454 O\n0.912622 0.606406 0.195063 O\n0.558118 0.347885 0.806614 O\n0.451174 0.628774 0.190715 O\n0.253352 0.157587 0.919488 O\n0.713828 0.844403 0.078454 O\n",
"nsites": 23,
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"O"
],
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"volume": 328.42361908512646,
"volume_molar": 8.59918810017067,
"formula_full": "Ba2 Li1 Mn2 P4 O14",
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"energy": -177.82618446,
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