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{
"count": 146323,
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"results": [
{
"id": "mp-19087",
"created_at": "2022-09-04T14:47:09.985801Z",
"structure_string": "Na3 Co2 Sb1 O6\n1.0\n-2.873488 4.521797 -0.859004\n-0.021179 -0.002534 5.723232\n5.344743 0.004059 -0.876955\nNa Co Sb O\n3 2 1 6\ndirect\n0.500826 0.500516 0.499370 Na\n0.826050 0.499899 0.174029 Na\n0.173092 0.499527 0.826835 Na\n0.665081 0.000160 0.333129 Co\n0.333837 0.999944 0.666436 Co\n0.999490 0.999918 0.999260 Sb\n0.755238 0.204072 0.753722 O\n0.247758 0.797494 0.247380 O\n0.930530 0.793394 0.615070 O\n0.383255 0.204738 0.067814 O\n0.616923 0.794704 0.932125 O\n0.067920 0.205635 0.384831 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Na",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Na-O-Sb",
"density": 4.858449750477542,
"density_atomic": 0.08677856568848007,
"volume": 138.282995400937,
"volume_molar": 6.939663858490628,
"formula_full": "Na3 Co2 Sb1 O6",
"formula_reduced": "Na3Co2SbO6",
"formula_anonymous": "AB2C3D6",
"energy": -73.48745319,
"energy_per_atom": -6.1239544325,
"energy_above_hull": null,
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"energy_uncorrected": -66.08945319,
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"is_magnetic": true,
"total_magnetization": 1.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.226000Z",
"spacegroup": 12
},
{
"id": "mp-672225",
"created_at": "2022-09-04T14:47:10.005202Z",
"structure_string": "Ba2 Zn26\n1.0\n0.000000 6.201665 6.201665\n6.201665 0.000000 6.201665\n6.201665 6.201665 0.000000\nBa Zn\n2 26\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.440462 0.799225 0.559538 Zn\n0.059538 0.940462 0.700775 Zn\n0.559538 0.440462 0.799225 Zn\n0.799225 0.559538 0.440462 Zn\n0.200775 0.799225 0.440462 Zn\n0.700775 0.059538 0.940462 Zn\n0.440462 0.559538 0.200775 Zn\n0.700775 0.940462 0.299225 Zn\n0.440462 0.200775 0.799225 Zn\n0.940462 0.700775 0.059538 Zn\n0.059538 0.299225 0.940462 Zn\n0.940462 0.299225 0.700775 Zn\n0.700775 0.299225 0.059538 Zn\n0.200775 0.440462 0.559538 Zn\n0.799225 0.440462 0.200775 Zn\n0.299225 0.700775 0.940462 Zn\n0.059538 0.700775 0.299225 Zn\n0.559538 0.799225 0.200775 Zn\n0.299225 0.940462 0.059538 Zn\n0.200775 0.559538 0.799225 Zn\n0.299225 0.059538 0.700775 Zn\n0.799225 0.200775 0.559538 Zn\n0.940462 0.059538 0.299225 Zn\n0.559538 0.200775 0.440462 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ba",
"Zn"
],
"chemical_system": "Ba-Zn",
"density": 6.875821892039624,
"density_atomic": 0.058695272997564094,
"volume": 477.04011873600155,
"volume_molar": 10.260009797126125,
"formula_full": "Ba2 Zn26",
"formula_reduced": "BaZn13",
"formula_anonymous": "AB13",
"energy": -41.47651765,
"energy_per_atom": -1.4813042017857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -41.47651765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0743579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.581000Z",
"spacegroup": 226
},
{
"id": "mp-761252",
"created_at": "2022-09-04T14:47:10.010708Z",
"structure_string": "Rb4 P4 H12 O16 F4\n1.0\n4.658490 0.000000 0.000000\n0.000000 9.170795 0.000000\n0.000000 0.000000 12.112514\nRb P H O F\n4 4 12 16 4\ndirect\n0.367636 0.154636 0.699097 Rb\n0.867636 0.345364 0.199097 Rb\n0.132364 0.654636 0.699097 Rb\n0.632364 0.845364 0.199097 Rb\n0.079316 0.022246 0.955533 P\n0.579316 0.477754 0.455533 P\n0.420684 0.522246 0.955533 P\n0.920684 0.977754 0.455533 P\n0.636779 0.103105 0.992962 H\n0.248548 0.100871 0.295280 H\n0.816440 0.213220 0.489753 H\n0.316440 0.286780 0.989753 H\n0.748548 0.399129 0.795280 H\n0.136779 0.396895 0.492962 H\n0.863221 0.603105 0.992962 H\n0.251452 0.600871 0.295280 H\n0.683560 0.713220 0.489753 H\n0.183560 0.786780 0.989753 H\n0.751452 0.899129 0.795280 H\n0.363221 0.896895 0.492962 H\n0.034419 0.024991 0.344056 O\n0.837396 0.097900 0.028426 O\n0.816575 0.112453 0.527632 O\n0.331817 0.129516 0.947572 O\n0.831817 0.370484 0.447572 O\n0.316575 0.387547 0.027632 O\n0.337396 0.402100 0.528426 O\n0.534419 0.475009 0.844056 O\n0.465581 0.524991 0.344056 O\n0.662604 0.597900 0.028426 O\n0.683425 0.612453 0.527632 O\n0.168183 0.629516 0.947572 O\n0.668183 0.870484 0.447572 O\n0.183425 0.887547 0.027632 O\n0.162604 0.902100 0.528426 O\n0.965581 0.975009 0.844056 O\n0.398442 0.156156 0.247720 F\n0.898442 0.343844 0.747720 F\n0.101558 0.656156 0.247720 F\n0.601558 0.843844 0.747720 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Rb",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-P-Rb",
"density": 2.5987520657299044,
"density_atomic": 0.07729894137647429,
"volume": 517.4715110933445,
"volume_molar": 7.790715697735055,
"formula_full": "Rb4 P4 H12 O16 F4",
"formula_reduced": "RbPH3O4F",
"formula_anonymous": "ABCD3E4",
"energy": -238.59000711,
"energy_per_atom": -5.96475017775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -225.75000711,
"band_gap": 5.7119,
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"is_magnetic": false,
"total_magnetization": 0.0015891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.210000Z",
"spacegroup": 33
},
{
"id": "mp-976935",
"created_at": "2022-09-04T14:47:10.016599Z",
"structure_string": "Ni6 Hg2\n1.0\n2.668153 -4.621377 0.000000\n2.668153 4.621377 0.000000\n0.000000 0.000000 4.270250\nNi Hg\n6 2\ndirect\n0.155561 0.311121 0.250000 Ni\n0.688879 0.844439 0.250000 Ni\n0.155561 0.844439 0.250000 Ni\n0.844439 0.688879 0.750000 Ni\n0.311121 0.155561 0.750000 Ni\n0.844439 0.155561 0.750000 Ni\n0.333333 0.666667 0.750000 Hg\n0.666667 0.333333 0.250000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ni",
"Hg"
],
"chemical_system": "Hg-Ni",
"density": 11.878864554996364,
"density_atomic": 0.07596692750728275,
"volume": 105.3089846135091,
"volume_molar": 7.927319107940324,
"formula_full": "Ni6 Hg2",
"formula_reduced": "Ni3Hg",
"formula_anonymous": "AB3",
"energy": -33.71035085,
"energy_per_atom": -4.21379385625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.71035085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0497814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.365000Z",
"spacegroup": 194
},
{
"id": "mp-775954",
"created_at": "2022-09-04T14:47:10.030378Z",
"structure_string": "Li10 Mn14 Fe6 O40\n1.0\n4.093556 -4.095095 0.001177\n-4.077456 0.017281 -4.079717\n12.364817 16.468117 -12.440735\nLi Mn Fe O\n10 14 6 40\ndirect\n0.852195 0.678356 0.026836 Li\n0.954272 0.725381 0.173671 Li\n0.654750 0.080276 0.226282 Li\n0.254435 0.878865 0.626208 Li\n0.455566 0.482261 0.427866 Li\n0.744051 0.118217 0.373855 Li\n0.552047 0.525045 0.575363 Li\n0.350713 0.921282 0.775105 Li\n0.048834 0.273957 0.824576 Li\n0.150587 0.324654 0.973275 Li\n0.404486 0.702817 0.101272 Mn\n0.404378 0.202712 0.101608 Mn\n0.198912 0.601285 0.298536 Mn\n0.697508 0.600235 0.298136 Mn\n0.905323 0.202637 0.101402 Mn\n0.197615 0.101100 0.298576 Mn\n0.002654 0.003972 0.501695 Mn\n0.099959 0.796913 0.898799 Mn\n0.499191 0.001016 0.502145 Mn\n0.298234 0.398509 0.699951 Mn\n0.599803 0.799694 0.898526 Mn\n0.799050 0.399735 0.700090 Mn\n0.698302 0.598188 0.799209 Mn\n0.900188 0.199887 0.601015 Mn\n0.097311 0.790940 0.401608 Fe\n0.508162 0.010638 0.998450 Fe\n0.301081 0.401946 0.199831 Fe\n0.000443 0.503119 0.502095 Fe\n0.798742 0.898729 0.700019 Fe\n0.597179 0.297641 0.898480 Fe\n0.234996 0.867216 0.057105 O\n0.693437 0.868452 0.056776 O\n0.003597 0.754516 0.256248 O\n0.210170 0.355281 0.058680 O\n0.119935 0.533433 0.147408 O\n0.565566 0.533006 0.147829 O\n0.365433 0.934638 0.343326 O\n0.119349 0.086639 0.147861 O\n0.482744 0.717505 0.252016 O\n0.694703 0.328258 0.057054 O\n0.037891 0.271343 0.252010 O\n0.481946 0.269812 0.252068 O\n0.293740 0.668002 0.458345 O\n0.196051 0.851796 0.544183 O\n0.600037 0.050093 0.143568 O\n0.393548 0.448667 0.341190 O\n0.908605 0.933569 0.343040 O\n0.905372 0.471997 0.342658 O\n0.717036 0.885566 0.549467 O\n0.162458 0.333242 0.549614 O\n0.832164 0.671247 0.457812 O\n0.084839 0.517423 0.653082 O\n0.293324 0.130133 0.457845 O\n0.084355 0.069261 0.653059 O\n0.512496 0.727393 0.746805 O\n0.804173 0.152640 0.460020 O\n0.716543 0.330308 0.549630 O\n0.602802 0.549306 0.658550 O\n0.402495 0.948916 0.856656 O\n0.310956 0.673412 0.942962 O\n0.513118 0.280126 0.746792 O\n0.961003 0.728725 0.747117 O\n0.638517 0.070707 0.653127 O\n0.883565 0.913081 0.850869 O\n0.436137 0.469199 0.850948 O\n0.880781 0.467511 0.850861 O\n0.994219 0.249423 0.741580 O\n0.794489 0.648369 0.940609 O\n0.304545 0.130461 0.942842 O\n0.772599 0.134319 0.941979 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.37485144517205,
"density_atomic": 0.10168888107340018,
"volume": 688.3741787804038,
"volume_molar": 5.922123143092852,
"formula_full": "Li10 Mn14 Fe6 O40",
"formula_reduced": "Li5Mn7Fe3O20",
"formula_anonymous": "A3B5C7D20",
"energy": -531.27307697,
"energy_per_atom": -7.589615385285715,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -466.90507697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 76.0000415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.858000Z",
"spacegroup": 12
},
{
"id": "mp-26227",
"created_at": "2022-09-04T14:47:10.048698Z",
"structure_string": "Li4 V4 P8 O28\n1.0\n4.139961 4.876613 0.000000\n-4.139961 4.876613 0.000000\n0.000000 4.572945 12.541191\nLi V P O\n4 4 8 28\ndirect\n0.235655 0.017532 0.849907 Li\n0.017532 0.235655 0.349907 Li\n0.982468 0.764345 0.650093 Li\n0.764345 0.982468 0.150093 Li\n0.127527 0.598109 0.140529 V\n0.401891 0.872473 0.359471 V\n0.598109 0.127527 0.640529 V\n0.872473 0.401891 0.859471 V\n0.908150 0.753975 0.362443 P\n0.587640 0.668894 0.570448 P\n0.331106 0.412360 0.929552 P\n0.753975 0.908150 0.862443 P\n0.246025 0.091850 0.137557 P\n0.668894 0.587640 0.070448 P\n0.412360 0.331106 0.429552 P\n0.091850 0.246025 0.637557 P\n0.066195 0.889020 0.380681 O\n0.110980 0.933805 0.119319 O\n0.669334 0.813386 0.625080 O\n0.731215 0.904887 0.312934 O\n0.553829 0.458385 0.858686 O\n0.018796 0.576303 0.301487 O\n0.794226 0.615142 0.476713 O\n0.214496 0.600746 0.981691 O\n0.399254 0.785504 0.518309 O\n0.541615 0.446171 0.641314 O\n0.384858 0.205774 0.023287 O\n0.813386 0.669334 0.125080 O\n0.423697 0.981204 0.198513 O\n0.095113 0.268785 0.187066 O\n0.904887 0.731215 0.812934 O\n0.576303 0.018796 0.801487 O\n0.186614 0.330666 0.874920 O\n0.615142 0.794226 0.976713 O\n0.458385 0.553829 0.358686 O\n0.600746 0.214496 0.481691 O\n0.785504 0.399254 0.018309 O\n0.205774 0.384858 0.523287 O\n0.981204 0.423697 0.698513 O\n0.446171 0.541615 0.141314 O\n0.268785 0.095113 0.687066 O\n0.330666 0.186614 0.374920 O\n0.889020 0.066195 0.880681 O\n0.933805 0.110980 0.619319 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.0407980713034513,
"density_atomic": 0.08688991186719384,
"volume": 506.387899981432,
"volume_molar": 6.930770938293148,
"formula_full": "Li4 V4 P8 O28",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -345.44557533,
"energy_per_atom": -7.851035802954545,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -319.40957533,
"band_gap": 1.9415,
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"is_magnetic": true,
"total_magnetization": 8.0001494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.088000Z",
"spacegroup": 15
},
{
"id": "mp-768654",
"created_at": "2022-09-04T14:47:10.228604Z",
"structure_string": "Cr21 Ni60 Mo9\n1.0\n6.232654 0.000000 0.000000\n0.085263 11.642806 0.000000\n0.132756 5.148745 14.379961\nCr Ni Mo\n21 60 9\ndirect\n0.335515 0.931546 0.433365 Cr\n0.005717 0.797680 0.297259 Cr\n0.334321 0.733472 0.233123 Cr\n0.999554 0.601251 0.099122 Cr\n0.668890 0.667268 0.165775 Cr\n0.332458 0.534346 0.031940 Cr\n0.999835 0.798859 0.801819 Cr\n0.672851 0.864037 0.866316 Cr\n0.336092 0.731072 0.733716 Cr\n0.658709 0.666798 0.669927 Cr\n0.338424 0.532241 0.532472 Cr\n0.992043 0.403665 0.400887 Cr\n0.665301 0.467953 0.466776 Cr\n0.340804 0.131910 0.130540 Cr\n0.996513 0.000211 0.001136 Cr\n0.667270 0.066493 0.065406 Cr\n0.999490 0.400447 0.900475 Cr\n0.664944 0.467740 0.965752 Cr\n0.333866 0.333726 0.833847 Cr\n0.660094 0.268879 0.769166 Cr\n0.331536 0.133549 0.634294 Cr\n0.329819 0.731356 0.400703 Ni\n0.003192 0.600136 0.266218 Ni\n0.667028 0.664804 0.332927 Ni\n0.335996 0.535782 0.198614 Ni\n0.998080 0.402637 0.064494 Ni\n0.666315 0.469958 0.130946 Ni\n0.331455 0.333263 0.999366 Ni\n0.332124 0.731265 0.898704 Ni\n0.000415 0.600258 0.769483 Ni\n0.666216 0.665829 0.834044 Ni\n0.336059 0.533188 0.701318 Ni\n0.998626 0.401656 0.564617 Ni\n0.663823 0.465763 0.634673 Ni\n0.333530 0.334287 0.502397 Ni\n0.998329 0.200517 0.367499 Ni\n0.670070 0.270402 0.435073 Ni\n0.333704 0.128345 0.301217 Ni\n0.998786 0.996902 0.164953 Ni\n0.663815 0.065136 0.230042 Ni\n0.334289 0.933005 0.101417 Ni\n0.997527 0.797802 0.967451 Ni\n0.670822 0.865935 0.033936 Ni\n0.001823 0.198899 0.868689 Ni\n0.666990 0.266744 0.932780 Ni\n0.335740 0.135066 0.800030 Ni\n0.002383 0.996862 0.669920 Ni\n0.661937 0.064843 0.737101 Ni\n0.334813 0.929228 0.602200 Ni\n0.003567 0.797708 0.465557 Ni\n0.666291 0.861470 0.536393 Ni\n0.335616 0.733865 0.566771 Ni\n0.997665 0.600063 0.431079 Ni\n0.662648 0.663450 0.500933 Ni\n0.333216 0.536193 0.367659 Ni\n0.999066 0.406063 0.230946 Ni\n0.669603 0.471445 0.299749 Ni\n0.333292 0.336672 0.162556 Ni\n0.334599 0.732095 0.067189 Ni\n0.999183 0.601415 0.932893 Ni\n0.665198 0.668377 0.998573 Ni\n0.333129 0.533485 0.865912 Ni\n0.999882 0.400029 0.735915 Ni\n0.667327 0.467966 0.799866 Ni\n0.333332 0.336482 0.666696 Ni\n0.003784 0.203486 0.531960 Ni\n0.662575 0.270567 0.600730 Ni\n0.335242 0.133233 0.467101 Ni\n0.001839 0.998114 0.331514 Ni\n0.664437 0.066368 0.399776 Ni\n0.329738 0.933031 0.265164 Ni\n0.003022 0.799698 0.132278 Ni\n0.667660 0.865996 0.197399 Ni\n0.999037 0.199957 0.031076 Ni\n0.663345 0.268224 0.095512 Ni\n0.334243 0.135424 0.966883 Ni\n0.996780 0.997589 0.834841 Ni\n0.670598 0.068432 0.900623 Ni\n0.332583 0.932365 0.765273 Ni\n0.999824 0.798088 0.636969 Ni\n0.667512 0.863265 0.703206 Ni\n0.664884 0.865469 0.366326 Mo\n0.335216 0.932676 0.933367 Mo\n0.000230 0.599338 0.600857 Mo\n0.324435 0.336626 0.334595 Mo\n0.007987 0.199123 0.196821 Mo\n0.665709 0.268279 0.265198 Mo\n0.998509 0.200295 0.700743 Mo\n0.007681 0.996794 0.499246 Mo\n0.661582 0.067775 0.569927 Mo\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"Mo"
],
"chemical_system": "Cr-Mo-Ni",
"density": 8.71569515471036,
"density_atomic": 0.08624901066400925,
"volume": 1043.490230289169,
"volume_molar": 6.9822722760957685,
"formula_full": "Cr21 Ni60 Mo9",
"formula_reduced": "Cr7Ni20Mo3",
"formula_anonymous": "A3B7C20",
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