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{
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"results": [
{
"id": "mp-1568351",
"created_at": "2022-09-04T14:42:53.267568Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n4.461791 4.144796 -4.516341\n-8.861797 0.000239 -4.363556\n-4.461949 4.144821 4.516205\nLi Cr P O\n4 4 8 28\ndirect\n0.925604 0.250001 0.925590 Li\n0.425561 0.750007 0.425633 Li\n0.074316 0.749997 0.074270 Li\n0.574270 0.249973 0.574337 Li\n0.683389 0.499951 0.183399 Cr\n0.817071 0.000018 0.316738 Cr\n0.183260 0.999903 0.683401 Cr\n0.316894 0.500027 0.816820 Cr\n0.220640 0.026824 0.279329 P\n0.720651 0.526834 0.779371 P\n0.279320 0.473187 0.220648 P\n0.779284 0.973168 0.720568 P\n0.972905 0.694453 0.527163 P\n0.472899 0.194453 0.027098 P\n0.527168 0.805552 0.972912 P\n0.027146 0.305552 0.472932 P\n0.264711 0.618574 0.235256 O\n0.764719 0.118563 0.735219 O\n0.235146 0.881418 0.264647 O\n0.735215 0.381436 0.764680 O\n0.841739 0.647595 0.658463 O\n0.341596 0.147560 0.158286 O\n0.658232 0.852434 0.841499 O\n0.158253 0.352433 0.341594 O\n0.498021 0.638484 0.002096 O\n0.998072 0.138466 0.502127 O\n0.002004 0.861553 0.497935 O\n0.502003 0.361539 0.997934 O\n0.176376 0.435269 0.011431 O\n0.676441 0.935250 0.511353 O\n0.511443 0.564799 0.676496 O\n0.011453 0.064794 0.176422 O\n0.323484 0.064717 0.488552 O\n0.823537 0.564724 0.988591 O\n0.988467 0.935180 0.823536 O\n0.488513 0.435221 0.323555 O\n0.329939 0.851471 0.865756 O\n0.829964 0.351528 0.365722 O\n0.170088 0.648527 0.634332 O\n0.670116 0.148496 0.134268 O\n0.365586 0.148434 0.829941 O\n0.865607 0.648370 0.329994 O\n0.134380 0.351612 0.670058 O\n0.634519 0.851653 0.170052 O\n",
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"volume": 493.16518244453755,
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"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -344.08209909000004,
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"updated_at": "2021-11-28T01:36:01.943000Z",
"spacegroup": 12
},
{
"id": "mp-1173772",
"created_at": "2022-09-04T14:42:54.195321Z",
"structure_string": "Na4 Ca1 Fe4 P6 O24\n1.0\n6.328198 6.165237 0.000000\n-6.328198 6.165237 0.000000\n0.000000 2.622889 5.936719\nNa Ca Fe P O\n4 1 4 6 24\ndirect\n0.503082 0.496537 0.247168 Na\n0.503463 0.496918 0.752832 Na\n0.006203 0.993797 0.000000 Na\n0.732786 0.267214 0.000000 Na\n0.262868 0.737132 0.500000 Ca\n0.927919 0.615989 0.392027 Fe\n0.384011 0.072081 0.607973 Fe\n0.064763 0.375637 0.115213 Fe\n0.624363 0.935237 0.884787 Fe\n0.276319 0.723681 0.000000 P\n0.725525 0.274475 0.500000 P\n0.651195 0.857415 0.383159 P\n0.142585 0.348805 0.616841 P\n0.349353 0.143979 0.115434 P\n0.856021 0.650647 0.884566 P\n0.150387 0.743790 0.211571 O\n0.256210 0.849613 0.788429 O\n0.848026 0.258226 0.285876 O\n0.741774 0.151974 0.714124 O\n0.533832 0.711231 0.436202 O\n0.288769 0.466168 0.563798 O\n0.461542 0.289358 0.069700 O\n0.710642 0.538458 0.930300 O\n0.253021 0.556135 0.973726 O\n0.443865 0.746979 0.026274 O\n0.746115 0.445291 0.520962 O\n0.554709 0.253885 0.479038 O\n0.821966 0.811838 0.367518 O\n0.188162 0.178034 0.632482 O\n0.177334 0.184357 0.125276 O\n0.815643 0.822666 0.874724 O\n0.660548 0.981895 0.154986 O\n0.018105 0.339452 0.845014 O\n0.342146 0.016979 0.344495 O\n0.983021 0.657854 0.655505 O\n0.591647 0.938583 0.575779 O\n0.061417 0.408353 0.424221 O\n0.407114 0.059449 0.925332 O\n0.940551 0.592886 0.074668 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-Na-O-P",
"density": 3.3166499507431184,
"density_atomic": 0.08418956837183689,
"volume": 463.2402891977088,
"volume_molar": 7.1530723775684875,
"formula_full": "Na4 Ca1 Fe4 P6 O24",
"formula_reduced": "Na4CaFe4(PO4)6",
"formula_anonymous": "AB4C4D6E24",
"energy": -291.26892071,
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"updated_at": "2021-11-28T01:35:56.168000Z",
"spacegroup": 5
},
{
"id": "mp-34326",
"created_at": "2022-09-04T14:42:53.937338Z",
"structure_string": "Li6 Br3 N1\n1.0\n4.041662 4.193531 0.000000\n-4.041662 4.193531 0.000000\n0.000000 3.818258 5.647158\nLi Br N\n6 3 1\ndirect\n0.854840 0.854840 0.855328 Li\n0.322306 0.969008 0.774422 Li\n0.030992 0.677694 0.225578 Li\n0.969008 0.322306 0.774422 Li\n0.677694 0.030992 0.225578 Li\n0.145160 0.145160 0.144672 Li\n0.232598 0.767402 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.767402 0.232598 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 2.562169777643072,
"density_atomic": 0.052239644945102345,
"volume": 191.42549706279226,
"volume_molar": 11.527912883651014,
"formula_full": "Li6 Br3 N1",
"formula_reduced": "Li6Br3N",
"formula_anonymous": "AB3C6",
"energy": -37.40695076,
"energy_per_atom": -3.740695076,
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"updated_at": "2021-11-28T01:35:59.568000Z",
"spacegroup": 12
},
{
"id": "mp-685146",
"created_at": "2022-09-04T14:42:53.814619Z",
"structure_string": "Cd2 Te2\n1.0\n2.360541 -4.036150 0.000000\n2.360541 4.036150 0.000000\n0.000000 0.000000 7.636903\nCd Te\n2 2\ndirect\n0.151527 0.848473 0.000173 Cd\n0.848473 0.151527 0.500173 Cd\n0.817810 0.182190 0.124827 Te\n0.182190 0.817810 0.624827 Te\n",
"nsites": 4,
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"elements": [
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"Te"
],
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"density": 5.477521909147391,
"density_atomic": 0.02748741346377367,
"volume": 145.52114935338304,
"volume_molar": 21.90872112407639,
"formula_full": "Cd2 Te2",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy": -10.77509989,
"energy_per_atom": -2.6937749725,
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"updated_at": "2021-11-28T01:35:55.217000Z",
"spacegroup": 36
},
{
"id": "mp-1035614",
"created_at": "2022-09-04T14:42:53.461301Z",
"structure_string": "K1 Mg14 Ga1 O16\n1.0\n8.657878 0.000000 0.000000\n0.000000 8.538415 0.000000\n0.000000 0.000000 4.403047\nK Mg Ga O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 K\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.247078 0.500000 Mg\n-0.000000 0.752922 0.500000 Mg\n0.500000 0.248527 0.500000 Mg\n0.500000 0.751473 0.500000 Mg\n0.252150 -0.000000 0.500000 Mg\n0.251603 0.500000 0.500000 Mg\n0.747850 -0.000000 0.500000 Mg\n0.748397 0.500000 0.500000 Mg\n0.255663 0.247764 -0.000000 Mg\n0.255663 0.752236 0.000000 Mg\n0.744337 0.247764 -0.000000 Mg\n0.744337 0.752236 0.000000 Mg\n-0.000000 0.500000 -0.000000 Ga\n0.274719 -0.000000 -0.000000 O\n0.247590 0.500000 -0.000000 O\n0.725281 -0.000000 -0.000000 O\n0.752410 0.500000 -0.000000 O\n0.248904 0.251319 0.500000 O\n0.248904 0.748681 0.500000 O\n0.751096 0.251319 0.500000 O\n0.751096 0.748681 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.281863 -0.000000 O\n-0.000000 0.718137 0.000000 O\n0.500000 0.257589 -0.000000 O\n0.500000 0.742411 0.000000 O\n",
"nsites": 32,
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"elements": [
"K",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-K-Mg-O",
"density": 3.5970501926309426,
"density_atomic": 0.09831231796619114,
"volume": 325.49329180708116,
"volume_molar": 6.125520061556243,
"formula_full": "K1 Mg14 Ga1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -195.99587839,
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"updated_at": "2021-11-28T01:35:55.061000Z",
"spacegroup": 47
},
{
"id": "mp-774256",
"created_at": "2022-09-04T14:42:52.921307Z",
"structure_string": "Na8 Mn4 O8\n1.0\n5.830822 -0.000717 -0.000471\n-0.000452 0.000003 5.599406\n0.001095 -8.918947 -0.000003\nNa Mn O\n8 4 8\ndirect\n0.395548 0.499976 0.153069 Na\n0.895517 0.000011 0.653070 Na\n0.604488 0.000011 0.153076 Na\n0.104471 0.499986 0.653086 Na\n0.895543 0.499973 0.346926 Na\n0.395557 0.000014 0.846920 Na\n0.104477 0.000016 0.346955 Na\n0.604501 0.499985 0.846954 Na\n0.500042 0.749988 0.499965 Mn\n0.999960 0.750250 0.000034 Mn\n0.999698 0.249734 0.999941 Mn\n0.499963 0.250040 0.499970 Mn\n0.217731 0.000044 0.100359 O\n0.717671 0.499948 0.600333 O\n0.717628 0.999998 0.399684 O\n0.217645 0.500039 0.899702 O\n0.782435 0.500021 0.100306 O\n0.282427 0.999954 0.600296 O\n0.282328 0.499976 0.399663 O\n0.782370 0.000037 0.899691 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.0318121513991594,
"density_atomic": 0.0686822762209441,
"volume": 291.195940211154,
"volume_molar": 8.768114703460567,
"formula_full": "Na8 Mn4 O8",
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"updated_at": "2021-11-28T01:35:50.530000Z",
"spacegroup": 72
},
{
"id": "mp-761219",
"created_at": "2022-09-04T14:42:55.601345Z",
"structure_string": "Na32 Ti4 O24\n1.0\n6.630700 0.000000 0.000000\n0.000000 9.592463 0.000000\n0.000000 0.000000 13.938943\nNa Ti O\n32 4 24\ndirect\n0.512044 0.773838 0.012554 Na\n0.272947 0.524690 0.062950 Na\n0.917755 0.189629 0.071176 Na\n0.940089 0.830533 0.077319 Na\n0.336649 0.011427 0.115424 Na\n0.550465 0.817791 0.219832 Na\n0.579003 0.198558 0.229064 Na\n0.921075 0.007433 0.249725 Na\n0.421075 0.507433 0.250275 Na\n0.079003 0.698558 0.270936 Na\n0.050465 0.317791 0.280168 Na\n0.836649 0.511427 0.384576 Na\n0.440089 0.330533 0.422681 Na\n0.417755 0.689629 0.428824 Na\n0.772947 0.024690 0.437050 Na\n0.012044 0.273838 0.487446 Na\n0.987956 0.773838 0.512554 Na\n0.227053 0.524690 0.562950 Na\n0.582245 0.189629 0.571176 Na\n0.559911 0.830533 0.577319 Na\n0.163351 0.011427 0.615424 Na\n0.949535 0.817791 0.719832 Na\n0.920997 0.198558 0.729064 Na\n0.578925 0.007433 0.749725 Na\n0.078925 0.507433 0.750275 Na\n0.420997 0.698558 0.770936 Na\n0.449535 0.317791 0.780168 Na\n0.663351 0.511427 0.884576 Na\n0.059911 0.330533 0.922681 Na\n0.082245 0.689629 0.928824 Na\n0.727053 0.024690 0.937050 Na\n0.487956 0.273838 0.987446 Na\n0.780764 0.512365 0.123548 Ti\n0.280764 0.012365 0.376452 Ti\n0.719236 0.512365 0.623548 Ti\n0.219236 0.012365 0.876452 Ti\n0.789643 0.627819 0.016816 O\n0.558201 0.396656 0.120807 O\n0.709132 0.005469 0.118369 O\n0.257561 0.758367 0.126155 O\n0.007817 0.403439 0.126154 O\n0.749836 0.616686 0.234456 O\n0.249836 0.116686 0.265544 O\n0.507817 0.903439 0.373846 O\n0.757561 0.258367 0.373845 O\n0.209132 0.505469 0.381631 O\n0.058201 0.896656 0.379193 O\n0.289643 0.127819 0.483184 O\n0.710357 0.627819 0.516816 O\n0.941799 0.396656 0.620807 O\n0.790868 0.005469 0.618369 O\n0.242439 0.758367 0.626155 O\n0.492183 0.403439 0.626154 O\n0.750164 0.616686 0.734456 O\n0.250164 0.116686 0.765544 O\n0.992183 0.903439 0.873846 O\n0.742439 0.258367 0.873845 O\n0.290868 0.505469 0.881631 O\n0.441799 0.896656 0.879193 O\n0.210357 0.127819 0.983184 O\n",
"nsites": 60,
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],
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"volume": 886.5829069177083,
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"formula_full": "Na32 Ti4 O24",
"formula_reduced": "Na8TiO6",
"formula_anonymous": "AB6C8",
"energy": -311.12140146,
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"updated_at": "2021-11-28T01:35:59.842000Z",
"spacegroup": 33
},
{
"id": "mp-1519080",
"created_at": "2022-09-04T14:42:55.764159Z",
"structure_string": "Na1 Sr1 Zr1 V1 O6\n1.0\n-0.000000 -3.994348 -3.994348\n3.994348 -0.000000 -3.994348\n3.994348 -3.994348 0.000000\nNa Sr Zr V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.737655 0.262345 0.262345 O\n0.262345 0.737655 0.737655 O\n0.737655 0.262345 0.737655 O\n0.262345 0.737655 0.262345 O\n0.737655 0.737655 0.262345 O\n0.262345 0.262345 0.737655 O\n",
"nsites": 10,
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"elements": [
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],
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"volume_molar": 7.675710667760193,
"formula_full": "Na1 Sr1 Zr1 V1 O6",
"formula_reduced": "NaSrZrVO6",
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{
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.100000Z",
"spacegroup": 142
}
]
}