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{
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{
"id": "mp-1217644",
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"structure_string": "Tb3 Mn3 Ga2 Si1\n1.0\n3.505713 -6.072074 0.000000\n3.505713 6.072074 0.000000\n0.000000 0.000000 4.180600\nTb Mn Ga Si\n3 3 2 1\ndirect\n0.336286 0.249065 0.500000 Tb\n0.912779 0.663714 0.500000 Tb\n0.750935 0.087221 0.500000 Tb\n0.344763 0.908168 0.000000 Mn\n0.563406 0.655237 0.000000 Mn\n0.091832 0.436594 0.000000 Mn\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.666667 0.333333 0.000000 Si\n",
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{
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{
"id": "mp-1102565",
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"structure_string": "Zr4 Co4 Si4\n1.0\n3.870632 0.000000 0.000000\n0.000000 6.485699 0.000000\n0.000000 0.000000 7.144242\nZr Co Si\n4 4 4\ndirect\n0.250000 0.005981 0.305970 Zr\n0.250000 0.505981 0.194030 Zr\n0.750000 0.994019 0.694030 Zr\n0.750000 0.494019 0.805970 Zr\n0.250000 0.144671 0.930137 Co\n0.250000 0.644671 0.569863 Co\n0.750000 0.855329 0.069863 Co\n0.750000 0.355329 0.430137 Co\n0.250000 0.284409 0.603995 Si\n0.250000 0.784409 0.896005 Si\n0.750000 0.715591 0.396005 Si\n0.750000 0.215591 0.103995 Si\n",
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"density": 6.601247249871059,
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"volume": 179.34729434008082,
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"formula_full": "Zr4 Co4 Si4",
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"spacegroup": 62
},
{
"id": "mp-1247615",
"created_at": "2022-09-04T14:40:01.994341Z",
"structure_string": "Ca16 Mn12 Cr4 O44\n1.0\n-0.025575 0.011105 5.424771\n10.837399 -0.043805 -0.053258\n-0.059337 15.496839 0.031752\nCa Mn Cr O\n16 12 4 44\ndirect\n0.011001 0.998040 0.109220 Ca\n0.994647 0.016433 0.629752 Ca\n0.965699 0.542103 0.126843 Ca\n0.997198 0.523103 0.624068 Ca\n0.999906 0.496703 0.390666 Ca\n0.000727 0.497484 0.857719 Ca\n0.007029 0.964146 0.386299 Ca\n0.014454 0.970723 0.874063 Ca\n0.509899 0.236044 0.397803 Ca\n0.506878 0.226389 0.873396 Ca\n0.499110 0.730195 0.385587 Ca\n0.500682 0.739924 0.862970 Ca\n0.467127 0.221298 0.112231 Ca\n0.517839 0.268780 0.631657 Ca\n0.505889 0.779632 0.118212 Ca\n0.510628 0.771374 0.625345 Ca\n0.503833 0.000750 0.502550 Mn\n0.470728 0.506589 0.986790 Mn\n0.504484 0.497153 0.504197 Mn\n0.012792 0.248353 0.511592 Mn\n0.994672 0.743932 0.997572 Mn\n0.005045 0.749578 0.503216 Mn\n0.011442 0.251942 0.754446 Mn\n0.004624 0.752130 0.250247 Mn\n0.003549 0.751421 0.747193 Mn\n0.503779 0.002850 0.750565 Mn\n0.498922 0.514677 0.253544 Mn\n0.508117 0.500385 0.746548 Mn\n0.508262 0.993323 0.994845 Cr\n0.019941 0.238977 0.995629 Cr\n0.880604 0.266939 0.233616 Cr\n0.529072 0.985625 0.255260 Cr\n0.213729 0.109157 0.779033 O\n0.167873 0.582788 0.257836 O\n0.226498 0.612073 0.764495 O\n0.695631 0.392609 0.183586 O\n0.800276 0.397861 0.728371 O\n0.847499 0.918674 0.237784 O\n0.784939 0.893459 0.729647 O\n0.613804 0.168468 0.248839 O\n0.712442 0.148478 0.735287 O\n0.702189 0.661379 0.224729 O\n0.719174 0.644074 0.725626 O\n0.298713 0.358444 0.775031 O\n0.305556 0.851362 0.279361 O\n0.283546 0.861492 0.769661 O\n0.282716 0.357812 0.485818 O\n0.329629 0.348670 0.999621 O\n0.291566 0.858088 0.480890 O\n0.290759 0.841165 0.977617 O\n0.725331 0.142692 0.014459 O\n0.713318 0.148148 0.520550 O\n0.690473 0.629890 0.028519 O\n0.717930 0.641238 0.520134 O\n0.792766 0.391229 0.515502 O\n0.790613 0.883753 0.016285 O\n0.792637 0.895577 0.519713 O\n0.215186 0.109220 0.475534 O\n0.217278 0.098557 0.982004 O\n0.225911 0.609552 0.484552 O\n0.158206 0.584786 0.991867 O\n0.584135 0.016955 0.380323 O\n0.589732 0.005557 0.871137 O\n0.562048 0.489594 0.377191 O\n0.578041 0.515644 0.869841 O\n0.424797 0.486157 0.626347 O\n0.437858 0.996456 0.129495 O\n0.423738 0.994665 0.626003 O\n0.055944 0.225329 0.137815 O\n0.088171 0.235125 0.635181 O\n0.080616 0.749605 0.124849 O\n0.078859 0.746123 0.624651 O\n0.021066 0.289612 0.333326 O\n0.927343 0.283753 0.882794 O\n0.928895 0.747017 0.376069 O\n0.927716 0.745950 0.873849 O\n",
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"elements": [
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"O"
],
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"density": 4.032682229733537,
"density_atomic": 0.08342237888245049,
"volume": 911.026525713091,
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"formula_full": "Ca16 Mn12 Cr4 O44",
"formula_reduced": "Ca4Mn3CrO11",
"formula_anonymous": "AB3C4D11",
"energy": -592.32037404,
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{
"id": "mp-849772",
"created_at": "2022-09-04T14:40:01.995449Z",
"structure_string": "Li1 Ti3 Nb1 Cu3 O12\n1.0\n6.452531 0.000000 0.000000\n-2.140224 6.115054 0.000000\n-2.164087 -3.049177 5.343142\nLi Ti Nb Cu O\n1 3 1 3 12\ndirect\n0.954181 0.913545 0.875966 Li\n0.482167 0.482839 0.475970 Ti\n0.003569 0.992387 0.481130 Ti\n0.986849 0.486490 0.981651 Ti\n0.503740 0.000801 0.994725 Nb\n0.499202 0.497788 0.996431 Cu\n0.503604 0.998286 0.500797 Cu\n0.998015 0.502848 0.500484 Cu\n0.179004 0.310940 0.489597 O\n0.521882 0.820995 0.695662 O\n0.131799 0.821862 0.312449 O\n0.309404 0.488587 0.180012 O\n0.691829 0.867975 0.179192 O\n0.172308 0.696443 0.871480 O\n0.821601 0.313435 0.131516 O\n0.696554 0.516120 0.820881 O\n0.301042 0.125547 0.818906 O\n0.875370 0.179721 0.698569 O\n0.489211 0.178793 0.311597 O\n0.817669 0.693594 0.510985 O\n",
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"density": 4.9311844416643185,
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"formula_full": "Li1 Ti3 Nb1 Cu3 O12",
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{
"id": "mp-610190",
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"structure_string": "Zr9 In14 Co7\n1.0\n0.000000 6.689222 6.689222\n6.689222 0.000000 6.689222\n6.689222 6.689222 0.000000\nZr In Co\n9 14 7\ndirect\n0.121087 0.636740 0.121087 Zr\n0.363260 0.878913 0.878913 Zr\n0.878913 0.878913 0.878913 Zr\n0.636740 0.121087 0.121087 Zr\n0.500000 0.500000 0.500000 Zr\n0.878913 0.878913 0.363260 Zr\n0.121087 0.121087 0.121087 Zr\n0.878913 0.363260 0.878913 Zr\n0.121087 0.121087 0.636740 Zr\n0.500000 0.842426 0.157574 In\n0.500000 0.842426 0.500000 In\n0.500000 0.157574 0.500000 In\n0.500000 0.500000 0.842426 In\n0.157574 0.500000 0.500000 In\n0.842426 0.157574 0.500000 In\n0.157574 0.842426 0.500000 In\n0.500000 0.157574 0.842426 In\n0.157574 0.500000 0.842426 In\n0.500000 0.500000 0.157574 In\n0.842426 0.500000 0.500000 In\n0.842426 0.500000 0.157574 In\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.779590 0.779590 0.220410 Co\n0.000000 0.000000 0.000000 Co\n0.220410 0.779590 0.220410 Co\n0.220410 0.779590 0.779590 Co\n0.220410 0.220410 0.779590 Co\n0.779590 0.220410 0.779590 Co\n0.779590 0.220410 0.220410 Co\n",
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{
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{
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"structure_string": "Lu2 Cu1 Ir1\n1.0\n0.000000 3.366814 3.366814\n3.366814 0.000000 3.366814\n3.366814 3.366814 0.000000\nLu Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "Sr1 Mg14 Ga1\n1.0\n6.518173 0.043801 0.000000\n-3.221154 5.579202 0.000000\n0.000000 0.000000 10.559811\nSr Mg Ga\n1 14 1\ndirect\n0.158188 0.329094 0.125000 Sr\n0.168188 0.334093 0.625000 Mg\n0.162416 0.831208 0.625000 Mg\n0.654622 0.319560 0.125000 Mg\n0.667053 0.337615 0.625000 Mg\n0.654622 0.835060 0.125000 Mg\n0.667053 0.829436 0.625000 Mg\n0.335991 0.161109 0.385102 Mg\n0.335991 0.161109 0.864898 Mg\n0.335991 0.674883 0.385102 Mg\n0.335991 0.674883 0.864898 Mg\n0.826017 0.163009 0.388912 Mg\n0.826017 0.163009 0.861088 Mg\n0.839521 0.669761 0.365246 Mg\n0.839521 0.669761 0.884754 Mg\n0.192821 0.846410 0.125000 Ga\n",
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{
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"structure_string": "Er1 In1 Rh2\n1.0\n0.000000 3.312124 3.312124\n3.312124 0.000000 3.312124\n3.312124 3.312124 0.000000\nEr In Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
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"structure_string": "Rb3 U1 F6\n1.0\n-3.663236 3.663236 4.905932\n3.663236 -3.663236 4.905932\n3.663236 3.663236 -4.905932\nRb U F\n3 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 U\n0.000000 0.306397 0.306397 F\n0.000000 0.693603 0.693603 F\n0.306397 0.000000 0.306397 F\n0.693603 0.000000 0.693603 F\n0.230380 0.230380 0.000000 F\n0.769620 0.769620 0.000000 F\n",
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"F"
],
"chemical_system": "F-Rb-U",
"density": 3.836570779248774,
"density_atomic": 0.03797420472227056,
"volume": 263.33665373998855,
"volume_molar": 15.858503960895915,
"formula_full": "Rb3 U1 F6",
"formula_reduced": "Rb3UF6",
"formula_anonymous": "AB3C6",
"energy": -57.64817345,
"energy_per_atom": -5.764817345,
"energy_above_hull": null,
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"energy_uncorrected": -54.87617345,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.5237373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.429000Z",
"spacegroup": 139
},
{
"id": "mp-765679",
"created_at": "2022-09-04T14:40:02.334914Z",
"structure_string": "Na5 Ni6 O12\n1.0\n5.984431 0.000000 0.000000\n2.654850 6.318731 0.000000\n1.572182 2.289535 6.322880\nNa Ni O\n5 6 12\ndirect\n0.320252 0.176694 0.827053 Na\n0.500000 0.500000 0.500000 Na\n0.838310 0.185570 0.817238 Na\n0.161690 0.814430 0.182762 Na\n0.679748 0.823306 0.172947 Na\n0.580560 0.668621 0.833774 Ni\n0.080141 0.668154 0.833011 Ni\n0.248332 0.002874 0.501457 Ni\n0.419440 0.331379 0.166226 Ni\n0.751668 0.997126 0.498543 Ni\n0.919859 0.331846 0.166989 Ni\n0.209929 0.895668 0.804213 O\n0.404406 0.215477 0.468527 O\n0.104594 0.783964 0.531781 O\n0.709545 0.896787 0.801071 O\n0.549793 0.556888 0.138618 O\n0.290455 0.103213 0.198929 O\n0.895406 0.216036 0.468219 O\n0.595594 0.784523 0.531473 O\n0.450207 0.443112 0.861382 O\n0.054302 0.554121 0.133274 O\n0.790071 0.104332 0.195787 O\n0.945698 0.445879 0.866726 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.577560437103833,
"density_atomic": 0.09619669812042876,
"volume": 239.0934455068954,
"volume_molar": 6.260236450590928,
"formula_full": "Na5 Ni6 O12",
"formula_reduced": "Na5(NiO2)6",
"formula_anonymous": "A5B6C12",
"energy": -129.85978966,
"energy_per_atom": -5.646077811304347,
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"energy_uncorrected": -106.36978966,
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"total_magnetization": 5.000732,
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"updated_at": "2021-11-28T01:35:05.483000Z",
"spacegroup": 2
}
]
}